(3S)-3-[[(2S)-2-[[(2S,7R,10R,13S,16R,19R,22R,25R,28R)-2-[[(2S)-1-[2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-10-benzyl-22-(2-carboxyethyl)-13-(1-hydroxyethyl)-19-(hydroxymethyl)-16-(1H-indol-3-ylmethyl)-25-methyl-9,12,15,18,21,24,27,32-octaoxo-4,5-dithia-1,8,11,14,17,20,23,26-octazabicyclo[26.4.0]dotriacontane-7-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2R)-2-[[[2-[[2-[[(2S)-6-[[(5Z)-5-[[bis[2-[2-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]ethylamino]-2-oxoethyl]amino]methoxymethylimino]-5-hydroxypentanoyl]amino]-2-carbamoylhexanoyl]amino]acetyl]amino]acetyl]amino]methylcarbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

C142H195N35O48S2 — CID 59439888

About (3S)-3-[[(2S)-2-[[(2S,7R,10R,13S,16R,19R,22R,25R,28R)-2-[[(2S)-1-[2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-10-benzyl-22-(2-carboxyethyl)-13-(1-hydroxyethyl)-19-(hydroxymethyl)-16-(1H-indol-3-ylmethyl)-25-methyl-9,12,15,18,21,24,27,32-octaoxo-4,5-dithia-1,8,11,14,17,20,23,26-octazabicyclo[26.4.0]dotriacontane-7-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2R)-2-[[[2-[[2-[[(2S)-6-[[(5Z)-5-[[bis[2-[2-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]ethylamino]-2-oxoethyl]amino]methoxymethylimino]-5-hydroxypentanoyl]amino]-2-carbamoylhexanoyl]amino]acetyl]amino]acetyl]amino]methylcarbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S,7R,10R,13S,16R,19R,22R,25R,28R)-2-[[(2S)-1-[2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-10-benzyl-22-(2-carboxyethyl)-13-(1-hydroxyethyl)-19-(hydroxymethyl)-16-(1H-indol-3-ylmethyl)-25-methyl-9,12,15,18,21,24,27,32-octaoxo-4,5-dithia-1,8,11,14,17,20,23,26-octazabicyclo[26.4.0]dotriacontane-7-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2R)-2-[[[2-[[2-[[(2S)-6-[[(5Z)-5-[[bis[2-[2-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]ethylamino]-2-oxoethyl]amino]methoxymethylimino]-5-hydroxypentanoyl]amino]-2-carbamoylhexanoyl]amino]acetyl]amino]acetyl]amino]methylcarbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 59439888) has the molecular formula C142H195N35O48S2 and a molecular weight of 3224.45 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S,7R,10R,13S,16R,19R,22R,25R,28R)-2-[[(2S)-1-[2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-10-benzyl-22-(2-carboxyethyl)-13-(1-hydroxyethyl)-19-(hydroxymethyl)-16-(1H-indol-3-ylmethyl)-25-methyl-9,12,15,18,21,24,27,32-octaoxo-4,5-dithia-1,8,11,14,17,20,23,26-octazabicyclo[26.4.0]dotriacontane-7-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2R)-2-[[[2-[[2-[[(2S)-6-[[(5Z)-5-[[bis[2-[2-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]ethylamino]-2-oxoethyl]amino]methoxymethylimino]-5-hydroxypentanoyl]amino]-2-carbamoylhexanoyl]amino]acetyl]amino]acetyl]amino]methylcarbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2S,7R,10R,13S,16R,19R,22R,25R,28R)-2-[[(2S)-1-[2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-10-benzyl-22-(2-carboxyethyl)-13-(1-hydroxyethyl)-19-(hydroxymethyl)-16-(1H-indol-3-ylmethyl)-25-methyl-9,12,15,18,21,24,27,32-octaoxo-4,5-dithia-1,8,11,14,17,20,23,26-octazabicyclo[26.4.0]dotriacontane-7-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2R)-2-[[[2-[[2-[[(2S)-6-[[(5Z)-5-[[bis[2-[2-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]ethylamino]-2-oxoethyl]amino]methoxymethylimino]-5-hydroxypentanoyl]amino]-2-carbamoylhexanoyl]amino]acetyl]amino]acetyl]amino]methylcarbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
• PubChem CID: 59439888
• Molecular Formula: C142H195N35O48S2
• Molecular Weight: 3224.45 g/mol
• Exact Mass: 3222.33
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S,7R,10R,13S,16R,19R,22R,25R,28R)-2-[[(2S)-1-[2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-10-benzyl-22-(2-carboxyethyl)-13-(1-hydroxyethyl)-19-(hydroxymethyl)-16-(1H-indol-3-ylmethyl)-25-methyl-9,12,15,18,21,24,27,32-octaoxo-4,5-dithia-1,8,11,14,17,20,23,26-octazabicyclo[26.4.0]dotriacontane-7-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2R)-2-[[[2-[[2-[[(2S)-6-[[(5Z)-5-[[bis[2-[2-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]ethylamino]-2-oxoethyl]amino]methoxymethylimino]-5-hydroxypentanoyl]amino]-2-carbamoylhexanoyl]amino]acetyl]amino]acetyl]amino]methylcarbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
• SMILES: CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC(CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@@H]2C(=O)NCNC(=O)CNC(=O)CNC(=O)[C@@H](CCCCNC(=O)CCC/C(O)=N/COCN(CC(=O)NCCC2(N(CC(=O)O)CC(=O)O)CN(CC(=O)O)CCN(CC(=O)O)C2)CC(=O)NCCC2(N(CC(=O)O)CC(=O)O)CN(CC(=O)O)CCN(CC(=O)O)C2)C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@H]2CCCC(=O)N21
• InChI: InChI=1S/C142H195N35O48S2/c1-79-126(210)158-93(35-37-114(189)190)128(212)164-100(69-178)133(217)160-98(52-85-56-150-92-27-12-9-23-88(85)92)132(216)167-124(80(2)179)138(222)162-95(49-82-19-5-4-6-20-82)129(213)165-101(70-226-227-71-106(177-104(137(221)156-79)28-15-33-113(177)188)166-136(220)103-30-18-44-176(103)139(223)94(34-36-105(143)181)159-130(214)96(157-81(3)180)50-83-54-148-90-25-10-7-21-86(83)90)134(218)161-97(51-84-55-149-91-26-11-8-22-87(84)91)131(215)163-99(53-115(191)192)140(224)175-43-17-29-102(175)135(219)154-76-153-110(185)57-151-109(184)58-152-127(211)89(125(144)209)24-13-14-40-145-107(182)31-16-32-108(183)155-77-225-78-172(59-111(186)146-41-38-141(173(65-120(201)202)66-121(203)204)72-168(61-116(193)194)45-46-169(73-141)62-117(195)196)60-112(187)147-42-39-142(174(67-122(205)206)68-123(207)208)74-170(63-118(197)198)47-48-171(75-142)64-119(199)200/h4-12,19-23,25-27,54-56,79-80,89,93-104,106,124,148-150,178-179H,13-18,24,28-53,57-78H2,1-3H3,(H2,143,181)(H2,144,209)(H,145,182)(H,146,186)(H,147,187)(H,151,184)(H,152,211)(H,153,185)(H,154,219)(H,155,183)(H,156,221)(H,157,180)(H,158,210)(H,159,214)(H,160,217)(H,161,218)(H,162,222)(H,163,215)(H,164,212)(H,165,213)(H,166,220)(H,167,216)(H,189,190)(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H,199,200)(H,201,202)(H,203,204)(H,205,206)(H,207,208)/t79-,80?,89+,93-,94?,95-,96-,97+,98-,99+,100-,101+,102-,103+,104-,106+,124+/m1/s1
• InChIKey: UCKCMSNPCWOIED-AHTPOXDNSA-N
• XLogP: -10.87
• TPSA: 1225.34 Ų
• H-Bond Donors: 37
• H-Bond Acceptors: 47
• Rotatable Bonds: 79
• Heavy Atoms: 227
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3224.45
LogP ≤ 5	-10.87
H-Bond Donors ≤ 5	37
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S,7R,10R,13S,16R,19R,22R,25R,28R)-2-[[(2S)-1-[2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-10-benzyl-22-(2-carboxyethyl)-13-(1-hydroxyethyl)-19-(hydroxymethyl)-16-(1H-indol-3-ylmethyl)-25-methyl-9,12,15,18,21,24,27,32-octaoxo-4,5-dithia-1,8,11,14,17,20,23,26-octazabicyclo[26.4.0]dotriacontane-7-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2R)-2-[[[2-[[2-[[(2S)-6-[[(5Z)-5-[[bis[2-[2-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]ethylamino]-2-oxoethyl]amino]methoxymethylimino]-5-hydroxypentanoyl]amino]-2-carbamoylhexanoyl]amino]acetyl]amino]acetyl]amino]methylcarbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S,7R,10R,13S,16R,19R,22R,25R,28R)-2-[[(2S)-1-[2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-10-benzyl-22-(2-carboxyethyl)-13-(1-hydroxyethyl)-19-(hydroxymethyl)-16-(1H-indol-3-ylmethyl)-25-methyl-9,12,15,18,21,24,27,32-octaoxo-4,5-dithia-1,8,11,14,17,20,23,26-octazabicyclo[26.4.0]dotriacontane-7-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2R)-2-[[[2-[[2-[[(2S)-6-[[(5Z)-5-[[bis[2-[2-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]ethylamino]-2-oxoethyl]amino]methoxymethylimino]-5-hydroxypentanoyl]amino]-2-carbamoylhexanoyl]amino]acetyl]amino]acetyl]amino]methylcarbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (CID 59439888) is (3S)-3-[[(2S)-2-[[(2S,7R,10R,13S,16R,19R,22R,25R,28R)-2-[[(2S)-1-[2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-10-benzyl-22-(2-carboxyethyl)-13-(1-hydroxyethyl)-19-(hydroxymethyl)-16-(1H-indol-3-ylmethyl)-25-methyl-9,12,15,18,21,24,27,32-octaoxo-4,5-dithia-1,8,11,14,17,20,23,26-octazabicyclo[26.4.0]dotriacontane-7-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2R)-2-[[[2-[[2-[[(2S)-6-[[(5Z)-5-[[bis[2-[2-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]ethylamino]-2-oxoethyl]amino]methoxymethylimino]-5-hydroxypentanoyl]amino]-2-carbamoylhexanoyl]amino]acetyl]amino]acetyl]amino]methylcarbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S,7R,10R,13S,16R,19R,22R,25R,28R)-2-[[(2S)-1-[2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-10-benzyl-22-(2-carboxyethyl)-13-(1-hydroxyethyl)-19-(hydroxymethyl)-16-(1H-indol-3-ylmethyl)-25-methyl-9,12,15,18,21,24,27,32-octaoxo-4,5-dithia-1,8,11,14,17,20,23,26-octazabicyclo[26.4.0]dotriacontane-7-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2R)-2-[[[2-[[2-[[(2S)-6-[[(5Z)-5-[[bis[2-[2-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]ethylamino]-2-oxoethyl]amino]methoxymethylimino]-5-hydroxypentanoyl]amino]-2-carbamoylhexanoyl]amino]acetyl]amino]acetyl]amino]methylcarbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S,7R,10R,13S,16R,19R,22R,25R,28R)-2-[[(2S)-1-[2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-10-benzyl-22-(2-carboxyethyl)-13-(1-hydroxyethyl)-19-(hydroxymethyl)-16-(1H-indol-3-ylmethyl)-25-methyl-9,12,15,18,21,24,27,32-octaoxo-4,5-dithia-1,8,11,14,17,20,23,26-octazabicyclo[26.4.0]dotriacontane-7-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2R)-2-[[[2-[[2-[[(2S)-6-[[(5Z)-5-[[bis[2-[2-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]ethylamino]-2-oxoethyl]amino]methoxymethylimino]-5-hydroxypentanoyl]amino]-2-carbamoylhexanoyl]amino]acetyl]amino]acetyl]amino]methylcarbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC(CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@@H]2C(=O)NCNC(=O)CNC(=O)CNC(=O)[C@@H](CCCCNC(=O)CCC/C(O)=N/COCN(CC(=O)NCCC2(N(CC(=O)O)CC(=O)O)CN(CC(=O)O)CCN(CC(=O)O)C2)CC(=O)NCCC2(N(CC(=O)O)CC(=O)O)CN(CC(=O)O)CCN(CC(=O)O)C2)C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@H]2CCCC(=O)N21.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S,7R,10R,13S,16R,19R,22R,25R,28R)-2-[[(2S)-1-[2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-10-benzyl-22-(2-carboxyethyl)-13-(1-hydroxyethyl)-19-(hydroxymethyl)-16-(1H-indol-3-ylmethyl)-25-methyl-9,12,15,18,21,24,27,32-octaoxo-4,5-dithia-1,8,11,14,17,20,23,26-octazabicyclo[26.4.0]dotriacontane-7-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2R)-2-[[[2-[[2-[[(2S)-6-[[(5Z)-5-[[bis[2-[2-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]ethylamino]-2-oxoethyl]amino]methoxymethylimino]-5-hydroxypentanoyl]amino]-2-carbamoylhexanoyl]amino]acetyl]amino]acetyl]amino]methylcarbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The InChIKey is UCKCMSNPCWOIED-AHTPOXDNSA-N. The full InChI is InChI=1S/C142H195N35O48S2/c1-79-126(210)158-93(35-37-114(189)190)128(212)164-100(69-178)133(217)160-98(52-85-56-150-92-27-12-9-23-88(85)92)132(216)167-124(80(2)179)138(222)162-95(49-82-19-5-4-6-20-82)129(213)165-101(70-226-227-71-106(177-104(137(221)156-79)28-15-33-113(177)188)166-136(220)103-30-18-44-176(103)139(223)94(34-36-105(143)181)159-130(214)96(157-81(3)180)50-83-54-148-90-25-10-7-21-86(83)90)134(218)161-97(51-84-55-149-91-26-11-8-22-87(84)91)131(215)163-99(53-115(191)192)140(224)175-43-17-29-102(175)135(219)154-76-153-110(185)57-151-109(184)58-152-127(211)89(125(144)209)24-13-14-40-145-107(182)31-16-32-108(183)155-77-225-78-172(59-111(186)146-41-38-141(173(65-120(201)202)66-121(203)204)72-168(61-116(193)194)45-46-169(73-141)62-117(195)196)60-112(187)147-42-39-142(174(67-122(205)206)68-123(207)208)74-170(63-118(197)198)47-48-171(75-142)64-119(199)200/h4-12,19-23,25-27,54-56,79-80,89,93-104,106,124,148-150,178-179H,13-18,24,28-53,57-78H2,1-3H3,(H2,143,181)(H2,144,209)(H,145,182)(H,146,186)(H,147,187)(H,151,184)(H,152,211)(H,153,185)(H,154,219)(H,155,183)(H,156,221)(H,157,180)(H,158,210)(H,159,214)(H,160,217)(H,161,218)(H,162,222)(H,163,215)(H,164,212)(H,165,213)(H,166,220)(H,167,216)(H,189,190)(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H,199,200)(H,201,202)(H,203,204)(H,205,206)(H,207,208)/t79-,80?,89+,93-,94?,95-,96-,97+,98-,99+,100-,101+,102-,103+,104-,106+,124+/m1/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S,7R,10R,13S,16R,19R,22R,25R,28R)-2-[[(2S)-1-[2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-10-benzyl-22-(2-carboxyethyl)-13-(1-hydroxyethyl)-19-(hydroxymethyl)-16-(1H-indol-3-ylmethyl)-25-methyl-9,12,15,18,21,24,27,32-octaoxo-4,5-dithia-1,8,11,14,17,20,23,26-octazabicyclo[26.4.0]dotriacontane-7-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2R)-2-[[[2-[[2-[[(2S)-6-[[(5Z)-5-[[bis[2-[2-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]ethylamino]-2-oxoethyl]amino]methoxymethylimino]-5-hydroxypentanoyl]amino]-2-carbamoylhexanoyl]amino]acetyl]amino]acetyl]amino]methylcarbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-[[(2S,7R,10R,13S,16R,19R,22R,25R,28R)-2-[[(2S)-1-[2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-10-benzyl-22-(2-carboxyethyl)-13-(1-hydroxyethyl)-19-(hydroxymethyl)-16-(1H-indol-3-ylmethyl)-25-methyl-9,12,15,18,21,24,27,32-octaoxo-4,5-dithia-1,8,11,14,17,20,23,26-octazabicyclo[26.4.0]dotriacontane-7-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2R)-2-[[[2-[[2-[[(2S)-6-[[(5Z)-5-[[bis[2-[2-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]ethylamino]-2-oxoethyl]amino]methoxymethylimino]-5-hydroxypentanoyl]amino]-2-carbamoylhexanoyl]amino]acetyl]amino]acetyl]amino]methylcarbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 3224.45 g/mol, XLogP of -10.87, 79 rotatable bonds, 37 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S,7R,10R,13S,16R,19R,22R,25R,28R)-2-[[(2S)-1-[2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-10-benzyl-22-(2-carboxyethyl)-13-(1-hydroxyethyl)-19-(hydroxymethyl)-16-(1H-indol-3-ylmethyl)-25-methyl-9,12,15,18,21,24,27,32-octaoxo-4,5-dithia-1,8,11,14,17,20,23,26-octazabicyclo[26.4.0]dotriacontane-7-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2R)-2-[[[2-[[2-[[(2S)-6-[[(5Z)-5-[[bis[2-[2-[6-[bis(carboxymethyl)amino]-1,4-bis(carboxymethyl)-1,4-diazepan-6-yl]ethylamino]-2-oxoethyl]amino]methoxymethylimino]-5-hydroxypentanoyl]amino]-2-carbamoylhexanoyl]amino]acetyl]amino]acetyl]amino]methylcarbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 59439888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).