(2S)-6-amino-2-[[(1R,4S,10S,13S,19R,23S,26S,29S,30S)-29-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(3R,9S,12S,15S,21S,22S)-21-[[(2S)-6-amino-2-[[(3S,4S,7R,13S)-3-[[(3R,6S,12S,15S)-15-[[(Z)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]but-2-enoyl]amino]-12-[(2S)-butan-2-yl]-9-methylidene-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]hexanoyl]amino]-15,22-dimethyl-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4,10-bis(4-aminobutyl)-13-(2-amino-2-oxoethyl)-30-methyl-2,5,8,11,14,17,25,28,34-nonaoxo-26-propan-2-yl-21,31-dithia-3,6,9,12,15,18,24,27,33-nonazabicyclo[21.9.2]tetratriacontane-19-carbonyl]amino]hexanoic acid

C135H226N40O36S7 — CID 137332053

About (2S)-6-amino-2-[[(1R,4S,10S,13S,19R,23S,26S,29S,30S)-29-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(3R,9S,12S,15S,21S,22S)-21-[[(2S)-6-amino-2-[[(3S,4S,7R,13S)-3-[[(3R,6S,12S,15S)-15-[[(Z)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]but-2-enoyl]amino]-12-[(2S)-butan-2-yl]-9-methylidene-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]hexanoyl]amino]-15,22-dimethyl-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4,10-bis(4-aminobutyl)-13-(2-amino-2-oxoethyl)-30-methyl-2,5,8,11,14,17,25,28,34-nonaoxo-26-propan-2-yl-21,31-dithia-3,6,9,12,15,18,24,27,33-nonazabicyclo[21.9.2]tetratriacontane-19-carbonyl]amino]hexanoic acid

(2S)-6-amino-2-[[(1R,4S,10S,13S,19R,23S,26S,29S,30S)-29-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(3R,9S,12S,15S,21S,22S)-21-[[(2S)-6-amino-2-[[(3S,4S,7R,13S)-3-[[(3R,6S,12S,15S)-15-[[(Z)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]but-2-enoyl]amino]-12-[(2S)-butan-2-yl]-9-methylidene-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]hexanoyl]amino]-15,22-dimethyl-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4,10-bis(4-aminobutyl)-13-(2-amino-2-oxoethyl)-30-methyl-2,5,8,11,14,17,25,28,34-nonaoxo-26-propan-2-yl-21,31-dithia-3,6,9,12,15,18,24,27,33-nonazabicyclo[21.9.2]tetratriacontane-19-carbonyl]amino]hexanoic acid (PubChem CID 137332053) has the molecular formula C135H226N40O36S7 and a molecular weight of 3210.01 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(1R,4S,10S,13S,19R,23S,26S,29S,30S)-29-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(3R,9S,12S,15S,21S,22S)-21-[[(2S)-6-amino-2-[[(3S,4S,7R,13S)-3-[[(3R,6S,12S,15S)-15-[[(Z)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]but-2-enoyl]amino]-12-[(2S)-butan-2-yl]-9-methylidene-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]hexanoyl]amino]-15,22-dimethyl-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4,10-bis(4-aminobutyl)-13-(2-amino-2-oxoethyl)-30-methyl-2,5,8,11,14,17,25,28,34-nonaoxo-26-propan-2-yl-21,31-dithia-3,6,9,12,15,18,24,27,33-nonazabicyclo[21.9.2]tetratriacontane-19-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(1R,4S,10S,13S,19R,23S,26S,29S,30S)-29-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(3R,9S,12S,15S,21S,22S)-21-[[(2S)-6-amino-2-[[(3S,4S,7R,13S)-3-[[(3R,6S,12S,15S)-15-[[(Z)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]but-2-enoyl]amino]-12-[(2S)-butan-2-yl]-9-methylidene-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]hexanoyl]amino]-15,22-dimethyl-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4,10-bis(4-aminobutyl)-13-(2-amino-2-oxoethyl)-30-methyl-2,5,8,11,14,17,25,28,34-nonaoxo-26-propan-2-yl-21,31-dithia-3,6,9,12,15,18,24,27,33-nonazabicyclo[21.9.2]tetratriacontane-19-carbonyl]amino]hexanoic acid
• PubChem CID: 137332053
• Molecular Formula: C135H226N40O36S7
• Molecular Weight: 3210.01 g/mol
• Exact Mass: 3207.51
• IUPAC Name: (2S)-6-amino-2-[[(1R,4S,10S,13S,19R,23S,26S,29S,30S)-29-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(3R,9S,12S,15S,21S,22S)-21-[[(2S)-6-amino-2-[[(3S,4S,7R,13S)-3-[[(3R,6S,12S,15S)-15-[[(Z)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]but-2-enoyl]amino]-12-[(2S)-butan-2-yl]-9-methylidene-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]hexanoyl]amino]-15,22-dimethyl-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4,10-bis(4-aminobutyl)-13-(2-amino-2-oxoethyl)-30-methyl-2,5,8,11,14,17,25,28,34-nonaoxo-26-propan-2-yl-21,31-dithia-3,6,9,12,15,18,24,27,33-nonazabicyclo[21.9.2]tetratriacontane-19-carbonyl]amino]hexanoic acid
• SMILES: C=C1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](NC(=O)/C(=C/C)NC(=O)[C@@H](N)[C@@H](C)CC)CSC[C@@H](C(=O)N[C@H]2C(=O)N3CCC[C@H]3C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H]3C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]4C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]5CSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CS[C@H]4C)NC5=O)CS[C@H]3C)CS[C@H]2C)NC(=O)[C@H](CC(C)C)NC1=O
• InChI: InChI=1S/C135H226N40O36S7/c1-19-68(10)102(143)129(204)155-75(21-3)113(188)166-89-60-215-61-90(167-119(194)84(50-66(6)7)163-109(184)71(13)150-132(207)104(69(11)20-2)171-126(89)201)127(202)174-107-74(16)218-63-91(153-101(182)57-147-128(203)94-38-32-46-175(94)134(107)209)123(198)158-79(36-25-30-44-139)116(191)172-105-72(14)216-62-92(154-100(181)55-145-111(186)80(39-47-212-17)159-118(193)83(49-65(4)5)162-108(183)70(12)149-97(178)53-148-130(105)205)124(199)165-86(52-96(142)177)120(195)160-81(40-48-213-18)115(190)157-78(35-24-29-43-138)117(192)173-106-73(15)217-64-93-125(200)156-76(33-22-27-41-136)110(185)144-54-98(179)151-77(34-23-28-42-137)114(189)164-85(51-95(141)176)112(187)146-56-99(180)152-87(121(196)161-82(135(210)211)37-26-31-45-140)58-214-59-88(122(197)168-93)169-131(206)103(67(8)9)170-133(106)208/h21,65-70,72-74,76-94,102-107H,13,19-20,22-64,136-140,143H2,1-12,14-18H3,(H2,141,176)(H2,142,177)(H,144,185)(H,145,186)(H,146,187)(H,147,203)(H,148,205)(H,149,178)(H,150,207)(H,151,179)(H,152,180)(H,153,182)(H,154,181)(H,155,204)(H,156,200)(H,157,190)(H,158,198)(H,159,193)(H,160,195)(H,161,196)(H,162,183)(H,163,184)(H,164,189)(H,165,199)(H,166,188)(H,167,194)(H,168,197)(H,169,206)(H,170,208)(H,171,201)(H,172,191)(H,173,192)(H,174,202)(H,210,211)/b75-21-/t68-,69-,70-,72-,73-,74-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88+,89+,90-,91-,92-,93-,94-,102-,103-,104-,105+,106+,107+/m0/s1
• InChIKey: UERLYIOGUCXRNB-BSSWLRIWSA-N
• XLogP: -13.08
• TPSA: 1202.01 Ų
• H-Bond Donors: 40
• H-Bond Acceptors: 48
• Rotatable Bonds: 60
• Heavy Atoms: 218
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3210.01
LogP ≤ 5	-13.08
H-Bond Donors ≤ 5	40
H-Bond Acceptors ≤ 10	48

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(1R,4S,10S,13S,19R,23S,26S,29S,30S)-29-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(3R,9S,12S,15S,21S,22S)-21-[[(2S)-6-amino-2-[[(3S,4S,7R,13S)-3-[[(3R,6S,12S,15S)-15-[[(Z)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]but-2-enoyl]amino]-12-[(2S)-butan-2-yl]-9-methylidene-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]hexanoyl]amino]-15,22-dimethyl-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4,10-bis(4-aminobutyl)-13-(2-amino-2-oxoethyl)-30-methyl-2,5,8,11,14,17,25,28,34-nonaoxo-26-propan-2-yl-21,31-dithia-3,6,9,12,15,18,24,27,33-nonazabicyclo[21.9.2]tetratriacontane-19-carbonyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(1R,4S,10S,13S,19R,23S,26S,29S,30S)-29-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(3R,9S,12S,15S,21S,22S)-21-[[(2S)-6-amino-2-[[(3S,4S,7R,13S)-3-[[(3R,6S,12S,15S)-15-[[(Z)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]but-2-enoyl]amino]-12-[(2S)-butan-2-yl]-9-methylidene-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]hexanoyl]amino]-15,22-dimethyl-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4,10-bis(4-aminobutyl)-13-(2-amino-2-oxoethyl)-30-methyl-2,5,8,11,14,17,25,28,34-nonaoxo-26-propan-2-yl-21,31-dithia-3,6,9,12,15,18,24,27,33-nonazabicyclo[21.9.2]tetratriacontane-19-carbonyl]amino]hexanoic acid (CID 137332053) is (2S)-6-amino-2-[[(1R,4S,10S,13S,19R,23S,26S,29S,30S)-29-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(3R,9S,12S,15S,21S,22S)-21-[[(2S)-6-amino-2-[[(3S,4S,7R,13S)-3-[[(3R,6S,12S,15S)-15-[[(Z)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]but-2-enoyl]amino]-12-[(2S)-butan-2-yl]-9-methylidene-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]hexanoyl]amino]-15,22-dimethyl-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4,10-bis(4-aminobutyl)-13-(2-amino-2-oxoethyl)-30-methyl-2,5,8,11,14,17,25,28,34-nonaoxo-26-propan-2-yl-21,31-dithia-3,6,9,12,15,18,24,27,33-nonazabicyclo[21.9.2]tetratriacontane-19-carbonyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(1R,4S,10S,13S,19R,23S,26S,29S,30S)-29-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(3R,9S,12S,15S,21S,22S)-21-[[(2S)-6-amino-2-[[(3S,4S,7R,13S)-3-[[(3R,6S,12S,15S)-15-[[(Z)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]but-2-enoyl]amino]-12-[(2S)-butan-2-yl]-9-methylidene-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]hexanoyl]amino]-15,22-dimethyl-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4,10-bis(4-aminobutyl)-13-(2-amino-2-oxoethyl)-30-methyl-2,5,8,11,14,17,25,28,34-nonaoxo-26-propan-2-yl-21,31-dithia-3,6,9,12,15,18,24,27,33-nonazabicyclo[21.9.2]tetratriacontane-19-carbonyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(1R,4S,10S,13S,19R,23S,26S,29S,30S)-29-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(3R,9S,12S,15S,21S,22S)-21-[[(2S)-6-amino-2-[[(3S,4S,7R,13S)-3-[[(3R,6S,12S,15S)-15-[[(Z)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]but-2-enoyl]amino]-12-[(2S)-butan-2-yl]-9-methylidene-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]hexanoyl]amino]-15,22-dimethyl-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4,10-bis(4-aminobutyl)-13-(2-amino-2-oxoethyl)-30-methyl-2,5,8,11,14,17,25,28,34-nonaoxo-26-propan-2-yl-21,31-dithia-3,6,9,12,15,18,24,27,33-nonazabicyclo[21.9.2]tetratriacontane-19-carbonyl]amino]hexanoic acid is C=C1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](NC(=O)/C(=C/C)NC(=O)[C@@H](N)[C@@H](C)CC)CSC[C@@H](C(=O)N[C@H]2C(=O)N3CCC[C@H]3C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H]3C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]4C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]5CSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CS[C@H]4C)NC5=O)CS[C@H]3C)CS[C@H]2C)NC(=O)[C@H](CC(C)C)NC1=O.

What is the InChIKey of (2S)-6-amino-2-[[(1R,4S,10S,13S,19R,23S,26S,29S,30S)-29-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(3R,9S,12S,15S,21S,22S)-21-[[(2S)-6-amino-2-[[(3S,4S,7R,13S)-3-[[(3R,6S,12S,15S)-15-[[(Z)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]but-2-enoyl]amino]-12-[(2S)-butan-2-yl]-9-methylidene-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]hexanoyl]amino]-15,22-dimethyl-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4,10-bis(4-aminobutyl)-13-(2-amino-2-oxoethyl)-30-methyl-2,5,8,11,14,17,25,28,34-nonaoxo-26-propan-2-yl-21,31-dithia-3,6,9,12,15,18,24,27,33-nonazabicyclo[21.9.2]tetratriacontane-19-carbonyl]amino]hexanoic acid?

The InChIKey is UERLYIOGUCXRNB-BSSWLRIWSA-N. The full InChI is InChI=1S/C135H226N40O36S7/c1-19-68(10)102(143)129(204)155-75(21-3)113(188)166-89-60-215-61-90(167-119(194)84(50-66(6)7)163-109(184)71(13)150-132(207)104(69(11)20-2)171-126(89)201)127(202)174-107-74(16)218-63-91(153-101(182)57-147-128(203)94-38-32-46-175(94)134(107)209)123(198)158-79(36-25-30-44-139)116(191)172-105-72(14)216-62-92(154-100(181)55-145-111(186)80(39-47-212-17)159-118(193)83(49-65(4)5)162-108(183)70(12)149-97(178)53-148-130(105)205)124(199)165-86(52-96(142)177)120(195)160-81(40-48-213-18)115(190)157-78(35-24-29-43-138)117(192)173-106-73(15)217-64-93-125(200)156-76(33-22-27-41-136)110(185)144-54-98(179)151-77(34-23-28-42-137)114(189)164-85(51-95(141)176)112(187)146-56-99(180)152-87(121(196)161-82(135(210)211)37-26-31-45-140)58-214-59-88(122(197)168-93)169-131(206)103(67(8)9)170-133(106)208/h21,65-70,72-74,76-94,102-107H,13,19-20,22-64,136-140,143H2,1-12,14-18H3,(H2,141,176)(H2,142,177)(H,144,185)(H,145,186)(H,146,187)(H,147,203)(H,148,205)(H,149,178)(H,150,207)(H,151,179)(H,152,180)(H,153,182)(H,154,181)(H,155,204)(H,156,200)(H,157,190)(H,158,198)(H,159,193)(H,160,195)(H,161,196)(H,162,183)(H,163,184)(H,164,189)(H,165,199)(H,166,188)(H,167,194)(H,168,197)(H,169,206)(H,170,208)(H,171,201)(H,172,191)(H,173,192)(H,174,202)(H,210,211)/b75-21-/t68-,69-,70-,72-,73-,74-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88+,89+,90-,91-,92-,93-,94-,102-,103-,104-,105+,106+,107+/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(1R,4S,10S,13S,19R,23S,26S,29S,30S)-29-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(3R,9S,12S,15S,21S,22S)-21-[[(2S)-6-amino-2-[[(3S,4S,7R,13S)-3-[[(3R,6S,12S,15S)-15-[[(Z)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]but-2-enoyl]amino]-12-[(2S)-butan-2-yl]-9-methylidene-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]hexanoyl]amino]-15,22-dimethyl-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4,10-bis(4-aminobutyl)-13-(2-amino-2-oxoethyl)-30-methyl-2,5,8,11,14,17,25,28,34-nonaoxo-26-propan-2-yl-21,31-dithia-3,6,9,12,15,18,24,27,33-nonazabicyclo[21.9.2]tetratriacontane-19-carbonyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(1R,4S,10S,13S,19R,23S,26S,29S,30S)-29-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(3R,9S,12S,15S,21S,22S)-21-[[(2S)-6-amino-2-[[(3S,4S,7R,13S)-3-[[(3R,6S,12S,15S)-15-[[(Z)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]but-2-enoyl]amino]-12-[(2S)-butan-2-yl]-9-methylidene-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]hexanoyl]amino]-15,22-dimethyl-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4,10-bis(4-aminobutyl)-13-(2-amino-2-oxoethyl)-30-methyl-2,5,8,11,14,17,25,28,34-nonaoxo-26-propan-2-yl-21,31-dithia-3,6,9,12,15,18,24,27,33-nonazabicyclo[21.9.2]tetratriacontane-19-carbonyl]amino]hexanoic acid has a molecular weight of 3210.01 g/mol, XLogP of -13.08, 60 rotatable bonds, 40 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(1R,4S,10S,13S,19R,23S,26S,29S,30S)-29-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(3R,9S,12S,15S,21S,22S)-21-[[(2S)-6-amino-2-[[(3S,4S,7R,13S)-3-[[(3R,6S,12S,15S)-15-[[(Z)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]but-2-enoyl]amino]-12-[(2S)-butan-2-yl]-9-methylidene-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]hexanoyl]amino]-15,22-dimethyl-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4,10-bis(4-aminobutyl)-13-(2-amino-2-oxoethyl)-30-methyl-2,5,8,11,14,17,25,28,34-nonaoxo-26-propan-2-yl-21,31-dithia-3,6,9,12,15,18,24,27,33-nonazabicyclo[21.9.2]tetratriacontane-19-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 137332053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).