(2S)-6-amino-2-[[(2S)-2,6-bis[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-5-carbamimidamido-2-(decanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoic acid

C104H200N46O21 — CID 122186694

IUPAC(2S)-6-amino-2-[[(2S)-2,6-bis[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-5-carbamimidamido-2-(decanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoic acid
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)CCCCCCCCC)C(=O)NCC(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)NCCCC[C@H](NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)CCCCCCCCC)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C104H200N46O21/c1-3-5-7-9-11-13-15-45-77(151)139-65(37-25-51-125-97(108)109)86(160)137-63-83(157)143-71(41-29-55-129-101(116)117)90(164)145-67(33-17-21-47-105)88(162)135-59-79(153)133-61-81(155)141-70(40-28-54-128-100(114)115)92(166)147-69(39-27-53-127-99(112)113)85(159)124-50-24-20-35-74(95(169)150-76(96(170)171)36-19-23-49-107)148-94(168)75(44-32-58-132-104(122)123)149-93(167)73(43-31-57-131-103(120)121)142-82(156)62-134-80(154)60-136-89(163)68(34-18-22-48-106)146-91(165)72(42-30-56-130-102(118)119)144-84(158)64-138-87(161)66(38-26-52-126-98(110)111)140-78(152)46-16-14-12-10-8-6-4-2/h65-76H,3-64,105-107H2,1-2H3,(H,124,159)(H,133,153)(H,134,154)(H,135,162)(H,136,163)(H,137,160)(H,138,161)(H,139,151)(H,140,152)(H,141,155)(H,142,156)(H,143,157)(H,144,158)(H,145,164)(H,146,165)(H,147,166)(H,148,168)(H,149,167)(H,150,169)(H,170,171)(H4,108,109,125)(H4,110,111,126)(H4,112,113,127)(H4,114,115,128)(H4,116,117,129)(H4,118,119,130)(H4,120,121,131)(H4,122,123,132)/t65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-/m0/s1
InChIKeyBKUDAYZUTZZIDO-XWUOERAHSA-N
MW2431.04 g/mol
LogP-10.35
Rot. Bonds101

About (2S)-6-amino-2-[[(2S)-2,6-bis[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-5-carbamimidamido-2-(decanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2,6-bis[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-5-carbamimidamido-2-(decanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoic acid (PubChem CID 122186694) has the molecular formula C104H200N46O21 and a molecular weight of 2431.04 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2,6-bis[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-5-carbamimidamido-2-(decanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-2,6-bis[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-5-carbamimidamido-2-(decanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoic acid
PubChem CID122186694
Molecular FormulaC104H200N46O21
Molecular Weight2431.04 g/mol
Exact Mass2429.60
IUPAC Name(2S)-6-amino-2-[[(2S)-2,6-bis[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-5-carbamimidamido-2-(decanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoic acid
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)CCCCCCCCC)C(=O)NCC(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)NCCCC[C@H](NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)CCCCCCCCC)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C104H200N46O21/c1-3-5-7-9-11-13-15-45-77(151)139-65(37-25-51-125-97(108)109)86(160)137-63-83(157)143-71(41-29-55-129-101(116)117)90(164)145-67(33-17-21-47-105)88(162)135-59-79(153)133-61-81(155)141-70(40-28-54-128-100(114)115)92(166)147-69(39-27-53-127-99(112)113)85(159)124-50-24-20-35-74(95(169)150-76(96(170)171)36-19-23-49-107)148-94(168)75(44-32-58-132-104(122)123)149-93(167)73(43-31-57-131-103(120)121)142-82(156)62-134-80(154)60-136-89(163)68(34-18-22-48-106)146-91(165)72(42-30-56-130-102(118)119)144-84(158)64-138-87(161)66(38-26-52-126-98(110)111)140-78(152)46-16-14-12-10-8-6-4-2/h65-76H,3-64,105-107H2,1-2H3,(H,124,159)(H,133,153)(H,134,154)(H,135,162)(H,136,163)(H,137,160)(H,138,161)(H,139,151)(H,140,152)(H,141,155)(H,142,156)(H,143,157)(H,144,158)(H,145,164)(H,146,165)(H,147,166)(H,148,168)(H,149,167)(H,150,169)(H,170,171)(H4,108,109,125)(H4,110,111,126)(H4,112,113,127)(H4,114,115,128)(H4,116,117,129)(H4,118,119,130)(H4,120,121,131)(H4,122,123,132)/t65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-/m0/s1
InChIKeyBKUDAYZUTZZIDO-XWUOERAHSA-N
XLogP-10.35
TPSA1163.46 Ų
H-Bond Donors47
H-Bond Acceptors31
Rotatable Bonds101
Heavy Atoms171
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002431.04
LogP ≤ 5-10.35
H-Bond Donors ≤ 547
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-6-amino-2-[[(2S)-2,6-bis[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-5-carbamimidamido-2-(decanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoic acid with MolForge

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Related Compounds

(2S)-6-amino-2-[[(2S)-2,6-bis[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-(butanoylamino)-5-carbamimidamidopentanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoic acid
CID 122186682
6-amino-2-[5-[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]pentanoylamino]hexanoic acid
CID 24967835
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 53323362
N-[6-amino-1-[[6-amino-1-[[10-[[6-amino-1-[[6-amino-1-[[10-[(1,6-diamino-1-oxohexan-2-yl)amino]-10-oxodecyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-10-oxodecyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]dodecanamide
CID 71591895
N-[6-amino-1-[[6-amino-1-[[8-[[6-amino-1-[[6-amino-1-[[8-[(1,6-diamino-1-oxohexan-2-yl)amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]dodecanamide
CID 71591923
N-[6-amino-1-[6-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]hexylamino]-1-oxohexan-2-yl]dodecanamide
CID 10010617
N-[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-oxo-1-(pentylamino)hexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]dodecanamide
CID 122633004
N-[(2S)-6-amino-1-[[8-[[(2S)-6-amino-1-[[8-[[(2S)-6-amino-1-[[8-[[(2S)-6-amino-1-[[8-[[(2S)-6-amino-1-[[8-[[(2S)-6-amino-1-[[8-[[(2S)-6-amino-1-[[8-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]dodecanamide
CID 53325952
12-[[5-amino-2-[[5-amino-2-(decanoylamino)pentanoyl]amino]pentanoyl]amino]-N-(1,5-diamino-1-oxopentan-2-yl)dodecanamide
CID 147465259
(2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid
CID 102099724
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-(octadecanoylamino)-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175795913
(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
CID 171116907

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2,6-bis[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-5-carbamimidamido-2-(decanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S)-2,6-bis[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-5-carbamimidamido-2-(decanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoic acid (CID 122186694) is (2S)-6-amino-2-[[(2S)-2,6-bis[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-5-carbamimidamido-2-(decanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2,6-bis[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-5-carbamimidamido-2-(decanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-2,6-bis[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-5-carbamimidamido-2-(decanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)CCCCCCCCC)C(=O)NCC(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)NCCCC[C@H](NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)CCCCCCCCC)C(=O)N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-2,6-bis[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-5-carbamimidamido-2-(decanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoic acid?
The InChIKey is BKUDAYZUTZZIDO-XWUOERAHSA-N. The full InChI is InChI=1S/C104H200N46O21/c1-3-5-7-9-11-13-15-45-77(151)139-65(37-25-51-125-97(108)109)86(160)137-63-83(157)143-71(41-29-55-129-101(116)117)90(164)145-67(33-17-21-47-105)88(162)135-59-79(153)133-61-81(155)141-70(40-28-54-128-100(114)115)92(166)147-69(39-27-53-127-99(112)113)85(159)124-50-24-20-35-74(95(169)150-76(96(170)171)36-19-23-49-107)148-94(168)75(44-32-58-132-104(122)123)149-93(167)73(43-31-57-131-103(120)121)142-82(156)62-134-80(154)60-136-89(163)68(34-18-22-48-106)146-91(165)72(42-30-56-130-102(118)119)144-84(158)64-138-87(161)66(38-26-52-126-98(110)111)140-78(152)46-16-14-12-10-8-6-4-2/h65-76H,3-64,105-107H2,1-2H3,(H,124,159)(H,133,153)(H,134,154)(H,135,162)(H,136,163)(H,137,160)(H,138,161)(H,139,151)(H,140,152)(H,141,155)(H,142,156)(H,143,157)(H,144,158)(H,145,164)(H,146,165)(H,147,166)(H,148,168)(H,149,167)(H,150,169)(H,170,171)(H4,108,109,125)(H4,110,111,126)(H4,112,113,127)(H4,114,115,128)(H4,116,117,129)(H4,118,119,130)(H4,120,121,131)(H4,122,123,132)/t65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-2,6-bis[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-5-carbamimidamido-2-(decanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(2S)-2,6-bis[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-5-carbamimidamido-2-(decanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoic acid has a molecular weight of 2431.04 g/mol, XLogP of -10.35, 101 rotatable bonds, 47 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-2,6-bis[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-5-carbamimidamido-2-(decanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoic acid is sourced from PubChem (CID 122186694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).