(2S)-2,6-diamino-N-[(2S)-6-amino-1-[[(2S)-1-[[2-[[(5S)-6-[[(5S)-6-amino-5-[[(2S)-2,6-bis[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]hexanamide

C118H187N35O19 — CID 46848066

About (2S)-2,6-diamino-N-[(2S)-6-amino-1-[[(2S)-1-[[2-[[(5S)-6-[[(5S)-6-amino-5-[[(2S)-2,6-bis[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]hexanamide

(2S)-2,6-diamino-N-[(2S)-6-amino-1-[[(2S)-1-[[2-[[(5S)-6-[[(5S)-6-amino-5-[[(2S)-2,6-bis[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]hexanamide (PubChem CID 46848066) has the molecular formula C118H187N35O19 and a molecular weight of 2400.02 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[(2S)-6-amino-1-[[(2S)-1-[[2-[[(5S)-6-[[(5S)-6-amino-5-[[(2S)-2,6-bis[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2,6-diamino-N-[(2S)-6-amino-1-[[(2S)-1-[[2-[[(5S)-6-[[(5S)-6-amino-5-[[(2S)-2,6-bis[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]hexanamide
• PubChem CID: 46848066
• Molecular Formula: C118H187N35O19
• Molecular Weight: 2400.02 g/mol
• Exact Mass: 2398.47
• IUPAC Name: (2S)-2,6-diamino-N-[(2S)-6-amino-1-[[(2S)-1-[[2-[[(5S)-6-[[(5S)-6-amino-5-[[(2S)-2,6-bis[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]hexanamide
• SMILES: NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(N)=O
• InChI: InChI=1S/C118H187N35O19/c119-50-20-9-35-81(127)105(159)146-92(44-13-24-54-123)115(169)150-96(61-73-65-135-85-39-5-1-31-77(73)85)110(164)139-69-100(154)132-58-28-18-48-90(143-102(156)71-141-112(166)98(63-75-67-137-87-41-7-3-33-79(75)87)152-117(171)94(46-15-26-56-125)148-107(161)83(129)37-11-22-52-121)109(163)134-60-30-17-43-89(104(131)158)145-114(168)91(144-103(157)72-142-113(167)99(64-76-68-138-88-42-8-4-34-80(76)88)153-118(172)95(47-16-27-57-126)149-108(162)84(130)38-12-23-53-122)49-19-29-59-133-101(155)70-140-111(165)97(62-74-66-136-86-40-6-2-32-78(74)86)151-116(170)93(45-14-25-55-124)147-106(160)82(128)36-10-21-51-120/h1-8,31-34,39-42,65-68,81-84,89-99,135-138H,9-30,35-38,43-64,69-72,119-130H2,(H2,131,158)(H,132,154)(H,133,155)(H,134,163)(H,139,164)(H,140,165)(H,141,166)(H,142,167)(H,143,156)(H,144,157)(H,145,168)(H,146,159)(H,147,160)(H,148,161)(H,149,162)(H,150,169)(H,151,170)(H,152,171)(H,153,172)/t81-,82-,83-,84-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-/m0/s1
• InChIKey: BDOVDDQEFBCAMW-YLCFGLSVSA-N
• XLogP: -3.63
• TPSA: 942.29 Ų
• H-Bond Donors: 35
• H-Bond Acceptors: 31
• Rotatable Bonds: 89
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2400.02
LogP ≤ 5	-3.63
H-Bond Donors ≤ 5	35
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[(2S)-6-amino-1-[[(2S)-1-[[2-[[(5S)-6-[[(5S)-6-amino-5-[[(2S)-2,6-bis[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]hexanamide?

The IUPAC name of (2S)-2,6-diamino-N-[(2S)-6-amino-1-[[(2S)-1-[[2-[[(5S)-6-[[(5S)-6-amino-5-[[(2S)-2,6-bis[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]hexanamide (CID 46848066) is (2S)-2,6-diamino-N-[(2S)-6-amino-1-[[(2S)-1-[[2-[[(5S)-6-[[(5S)-6-amino-5-[[(2S)-2,6-bis[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]hexanamide.

What is the SMILES notation for (2S)-2,6-diamino-N-[(2S)-6-amino-1-[[(2S)-1-[[2-[[(5S)-6-[[(5S)-6-amino-5-[[(2S)-2,6-bis[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]hexanamide?

The canonical SMILES for (2S)-2,6-diamino-N-[(2S)-6-amino-1-[[(2S)-1-[[2-[[(5S)-6-[[(5S)-6-amino-5-[[(2S)-2,6-bis[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]hexanamide is NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(N)=O.

What is the InChIKey of (2S)-2,6-diamino-N-[(2S)-6-amino-1-[[(2S)-1-[[2-[[(5S)-6-[[(5S)-6-amino-5-[[(2S)-2,6-bis[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]hexanamide?

The InChIKey is BDOVDDQEFBCAMW-YLCFGLSVSA-N. The full InChI is InChI=1S/C118H187N35O19/c119-50-20-9-35-81(127)105(159)146-92(44-13-24-54-123)115(169)150-96(61-73-65-135-85-39-5-1-31-77(73)85)110(164)139-69-100(154)132-58-28-18-48-90(143-102(156)71-141-112(166)98(63-75-67-137-87-41-7-3-33-79(75)87)152-117(171)94(46-15-26-56-125)148-107(161)83(129)37-11-22-52-121)109(163)134-60-30-17-43-89(104(131)158)145-114(168)91(144-103(157)72-142-113(167)99(64-76-68-138-88-42-8-4-34-80(76)88)153-118(172)95(47-16-27-57-126)149-108(162)84(130)38-12-23-53-122)49-19-29-59-133-101(155)70-140-111(165)97(62-74-66-136-86-40-6-2-32-78(74)86)151-116(170)93(45-14-25-55-124)147-106(160)82(128)36-10-21-51-120/h1-8,31-34,39-42,65-68,81-84,89-99,135-138H,9-30,35-38,43-64,69-72,119-130H2,(H2,131,158)(H,132,154)(H,133,155)(H,134,163)(H,139,164)(H,140,165)(H,141,166)(H,142,167)(H,143,156)(H,144,157)(H,145,168)(H,146,159)(H,147,160)(H,148,161)(H,149,162)(H,150,169)(H,151,170)(H,152,171)(H,153,172)/t81-,82-,83-,84-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-/m0/s1.

What are the key properties of (2S)-2,6-diamino-N-[(2S)-6-amino-1-[[(2S)-1-[[2-[[(5S)-6-[[(5S)-6-amino-5-[[(2S)-2,6-bis[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]hexanamide?

(2S)-2,6-diamino-N-[(2S)-6-amino-1-[[(2S)-1-[[2-[[(5S)-6-[[(5S)-6-amino-5-[[(2S)-2,6-bis[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]hexanamide has a molecular weight of 2400.02 g/mol, XLogP of -3.63, 89 rotatable bonds, 35 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,6-diamino-N-[(2S)-6-amino-1-[[(2S)-1-[[2-[[(5S)-6-[[(5S)-6-amino-5-[[(2S)-2,6-bis[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]hexanamide is sourced from PubChem (CID 46848066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).