(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 — IUPAC name, SMILES, InChIKey & properties

Name: (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 — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (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

(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 (PubChem CID 122186682) 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-[[(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.

Molecular Properties

Compound Name	(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
PubChem CID	122186682
Molecular Formula	C104H200N46O21
Molecular Weight	2431.04 g/mol
Exact Mass	2429.60
IUPAC Name	(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
SMILES	[H]/N=C(\N)NCCC[C@H](NC(=O)CCC)C(=O)NCC(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=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)[C@@H](NC(=O)[C@@H](NC(=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)CCC)C(C)C)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C)C(C)C
InChI	InChI=1S/C104H200N46O21/c1-11-29-73(151)135-61(35-21-47-125-97(108)109)82(156)133-55-75(153)137-64(38-24-50-128-100(114)115)84(158)141-67(31-13-17-43-105)90(164)147-79(59(7)8)94(168)149-77(57(3)4)92(166)144-70(41-27-53-131-103(120)121)87(161)139-63(37-23-49-127-99(112)113)81(155)124-46-20-16-33-66(89(163)146-72(96(170)171)34-15-19-45-107)140-86(160)69(40-26-52-130-102(118)119)143-88(162)71(42-28-54-132-104(122)123)145-93(167)78(58(5)6)150-95(169)80(60(9)10)148-91(165)68(32-14-18-44-106)142-85(159)65(39-25-51-129-101(116)117)138-76(154)56-134-83(157)62(136-74(152)30-12-2)36-22-48-126-98(110)111/h57-72,77-80H,11-56,105-107H2,1-10H3,(H,124,155)(H,133,156)(H,134,157)(H,135,151)(H,136,152)(H,137,153)(H,138,154)(H,139,161)(H,140,160)(H,141,158)(H,142,159)(H,143,162)(H,144,166)(H,145,167)(H,146,163)(H,147,164)(H,148,165)(H,149,168)(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)/t61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,77-,78-,79-,80-/m0/s1
InChIKey	YLFBRXXNDKJFTA-RGVCOHAPSA-N
XLogP	-10.94
TPSA	1163.46 Å²
H-Bond Donors	47
H-Bond Acceptors	31
Rotatable Bonds	93
Heavy Atoms	171
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2431.04
LogP ≤ 5	-10.94
H-Bond Donors ≤ 5	47
H-Bond Acceptors ≤ 10	31

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-[[(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 with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is [H]/N=C(\N)NCCC[C@H](NC(=O)CCC)C(=O)NCC(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=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)[C@@H](NC(=O)[C@@H](NC(=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)CCC)C(C)C)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C)C(C)C.

What is the InChIKey of (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?

The InChIKey is YLFBRXXNDKJFTA-RGVCOHAPSA-N. The full InChI is InChI=1S/C104H200N46O21/c1-11-29-73(151)135-61(35-21-47-125-97(108)109)82(156)133-55-75(153)137-64(38-24-50-128-100(114)115)84(158)141-67(31-13-17-43-105)90(164)147-79(59(7)8)94(168)149-77(57(3)4)92(166)144-70(41-27-53-131-103(120)121)87(161)139-63(37-23-49-127-99(112)113)81(155)124-46-20-16-33-66(89(163)146-72(96(170)171)34-15-19-45-107)140-86(160)69(40-26-52-130-102(118)119)143-88(162)71(42-28-54-132-104(122)123)145-93(167)78(58(5)6)150-95(169)80(60(9)10)148-91(165)68(32-14-18-44-106)142-85(159)65(39-25-51-129-101(116)117)138-76(154)56-134-83(157)62(136-74(152)30-12-2)36-22-48-126-98(110)111/h57-72,77-80H,11-56,105-107H2,1-10H3,(H,124,155)(H,133,156)(H,134,157)(H,135,151)(H,136,152)(H,137,153)(H,138,154)(H,139,161)(H,140,160)(H,141,158)(H,142,159)(H,143,162)(H,144,166)(H,145,167)(H,146,163)(H,147,164)(H,148,165)(H,149,168)(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)/t61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,77-,78-,79-,80-/m0/s1.

What are the key properties of (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?

Where does this data come from?

All data for (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 is sourced from PubChem (CID 122186682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).