(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[2-[8-[[2-[[13,16-bis[2-[8-[[2-[[2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]octylamino]-2-oxoethoxy]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaenyl]oxy]acetyl]amino]octylamino]acetyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]hexanamide

C116H200N30O21 — CID 177402278

About (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[2-[8-[[2-[[13,16-bis[2-[8-[[2-[[2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]octylamino]-2-oxoethoxy]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaenyl]oxy]acetyl]amino]octylamino]acetyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]hexanamide

(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[2-[8-[[2-[[13,16-bis[2-[8-[[2-[[2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]octylamino]-2-oxoethoxy]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaenyl]oxy]acetyl]amino]octylamino]acetyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]hexanamide (PubChem CID 177402278) has the molecular formula C116H200N30O21 and a molecular weight of 2351.07 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[2-[8-[[2-[[13,16-bis[2-[8-[[2-[[2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]octylamino]-2-oxoethoxy]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaenyl]oxy]acetyl]amino]octylamino]acetyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[2-[8-[[2-[[13,16-bis[2-[8-[[2-[[2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]octylamino]-2-oxoethoxy]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaenyl]oxy]acetyl]amino]octylamino]acetyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]hexanamide
• PubChem CID: 177402278
• Molecular Formula: C116H200N30O21
• Molecular Weight: 2351.07 g/mol
• Exact Mass: 2349.55
• IUPAC Name: (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[2-[8-[[2-[[13,16-bis[2-[8-[[2-[[2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]octylamino]-2-oxoethoxy]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaenyl]oxy]acetyl]amino]octylamino]acetyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]hexanamide
• SMILES: NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNCCCCCCCCNC(=O)COc1cccc2c1C1c3c(OCC(=O)NCCCCCCCCNCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)cccc3C2c2cccc(OCC(=O)NCCCCCCCCNCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)c21)C(N)=O
• InChI: InChI=1S/C116H200N30O21/c117-55-22-13-43-82(108(126)156)141-114(162)88(49-19-28-61-123)144-111(159)85(46-16-25-58-120)138-97(150)73-135-94(147)70-129-64-31-7-1-4-10-34-67-132-100(153)76-165-91-52-37-40-79-103-80-41-38-53-92(166-77-101(154)133-68-35-11-5-2-8-32-65-130-71-95(148)136-74-98(151)139-86(47-17-26-59-121)112(160)145-89(50-20-29-62-124)115(163)142-83(109(127)157)44-14-23-56-118)105(80)107(104(79)91)106-81(103)42-39-54-93(106)167-78-102(155)134-69-36-12-6-3-9-33-66-131-72-96(149)137-75-99(152)140-87(48-18-27-60-122)113(161)146-90(51-21-30-63-125)116(164)143-84(110(128)158)45-15-24-57-119/h37-42,52-54,82-90,103,107,129-131H,1-36,43-51,55-78,117-125H2,(H2,126,156)(H2,127,157)(H2,128,158)(H,132,153)(H,133,154)(H,134,155)(H,135,147)(H,136,148)(H,137,149)(H,138,150)(H,139,151)(H,140,152)(H,141,162)(H,142,163)(H,143,164)(H,144,159)(H,145,160)(H,146,161)/t82-,83-,84-,85-,86-,87-,88-,89-,90-,103?,107?/m0/s1
• InChIKey: ITLFMVHVRVSSHA-IFCYSHCMSA-N
• XLogP: -1.72
• TPSA: 863.73 Ų
• H-Bond Donors: 30
• H-Bond Acceptors: 33
• Rotatable Bonds: 102
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2351.07
LogP ≤ 5	-1.72
H-Bond Donors ≤ 5	30
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[2-[8-[[2-[[13,16-bis[2-[8-[[2-[[2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]octylamino]-2-oxoethoxy]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaenyl]oxy]acetyl]amino]octylamino]acetyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]hexanamide?

The IUPAC name of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[2-[8-[[2-[[13,16-bis[2-[8-[[2-[[2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]octylamino]-2-oxoethoxy]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaenyl]oxy]acetyl]amino]octylamino]acetyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]hexanamide (CID 177402278) is (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[2-[8-[[2-[[13,16-bis[2-[8-[[2-[[2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]octylamino]-2-oxoethoxy]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaenyl]oxy]acetyl]amino]octylamino]acetyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[2-[8-[[2-[[13,16-bis[2-[8-[[2-[[2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]octylamino]-2-oxoethoxy]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaenyl]oxy]acetyl]amino]octylamino]acetyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]hexanamide?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[2-[8-[[2-[[13,16-bis[2-[8-[[2-[[2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]octylamino]-2-oxoethoxy]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaenyl]oxy]acetyl]amino]octylamino]acetyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]hexanamide is NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNCCCCCCCCNC(=O)COc1cccc2c1C1c3c(OCC(=O)NCCCCCCCCNCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)cccc3C2c2cccc(OCC(=O)NCCCCCCCCNCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)c21)C(N)=O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[2-[8-[[2-[[13,16-bis[2-[8-[[2-[[2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]octylamino]-2-oxoethoxy]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaenyl]oxy]acetyl]amino]octylamino]acetyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]hexanamide?

The InChIKey is ITLFMVHVRVSSHA-IFCYSHCMSA-N. The full InChI is InChI=1S/C116H200N30O21/c117-55-22-13-43-82(108(126)156)141-114(162)88(49-19-28-61-123)144-111(159)85(46-16-25-58-120)138-97(150)73-135-94(147)70-129-64-31-7-1-4-10-34-67-132-100(153)76-165-91-52-37-40-79-103-80-41-38-53-92(166-77-101(154)133-68-35-11-5-2-8-32-65-130-71-95(148)136-74-98(151)139-86(47-17-26-59-121)112(160)145-89(50-20-29-62-124)115(163)142-83(109(127)157)44-14-23-56-118)105(80)107(104(79)91)106-81(103)42-39-54-93(106)167-78-102(155)134-69-36-12-6-3-9-33-66-131-72-96(149)137-75-99(152)140-87(48-18-27-60-122)113(161)146-90(51-21-30-63-125)116(164)143-84(110(128)158)45-15-24-57-119/h37-42,52-54,82-90,103,107,129-131H,1-36,43-51,55-78,117-125H2,(H2,126,156)(H2,127,157)(H2,128,158)(H,132,153)(H,133,154)(H,134,155)(H,135,147)(H,136,148)(H,137,149)(H,138,150)(H,139,151)(H,140,152)(H,141,162)(H,142,163)(H,143,164)(H,144,159)(H,145,160)(H,146,161)/t82-,83-,84-,85-,86-,87-,88-,89-,90-,103?,107?/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[2-[8-[[2-[[13,16-bis[2-[8-[[2-[[2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]octylamino]-2-oxoethoxy]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaenyl]oxy]acetyl]amino]octylamino]acetyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]hexanamide?

(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[2-[8-[[2-[[13,16-bis[2-[8-[[2-[[2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]octylamino]-2-oxoethoxy]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaenyl]oxy]acetyl]amino]octylamino]acetyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]hexanamide has a molecular weight of 2351.07 g/mol, XLogP of -1.72, 102 rotatable bonds, 30 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[2-[8-[[2-[[13,16-bis[2-[8-[[2-[[2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]octylamino]-2-oxoethoxy]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaenyl]oxy]acetyl]amino]octylamino]acetyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]hexanamide is sourced from PubChem (CID 177402278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).