2-[[6-amino-2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]butanedioic acid — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[[6-amino-2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]butanedioic acid

2-[[6-amino-2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]butanedioic acid (PubChem CID 19832793) has the molecular formula C98H138N26O29S and a molecular weight of 2176.40 g/mol. Its IUPAC name is 2-[[6-amino-2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name	2-[[6-amino-2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]butanedioic acid
PubChem CID	19832793
Molecular Formula	C98H138N26O29S
Molecular Weight	2176.40 g/mol
Exact Mass	2174.98
IUPAC Name	2-[[6-amino-2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]butanedioic acid
SMILES	[H]/N=C(\N)NCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(CO)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)O
InChI	InChI=1S/C98H138N26O29S/c1-154-40-33-66(115-85(140)61(19-7-9-34-99)112-91(146)68(42-54-25-27-57(126)28-26-54)120-93(148)73-22-12-37-122(73)77(128)50-108-83(138)64(29-31-78(129)130)111-82(137)59(101)45-80(133)134)89(144)114-65(30-32-79(131)132)88(143)119-70(44-56-48-104-52-109-56)92(147)117-67(41-53-15-3-2-4-16-53)90(145)113-63(21-11-36-105-98(102)103)86(141)118-69(43-55-47-106-60-18-6-5-17-58(55)60)84(139)107-49-76(127)110-72(51-125)95(150)124-39-14-24-75(124)96(151)123-38-13-23-74(123)94(149)116-62(20-8-10-35-100)87(142)121-71(97(152)153)46-81(135)136/h2-6,15-18,25-28,47-48,52,59,61-75,106,125-126H,7-14,19-24,29-46,49-51,99-101H2,1H3,(H,104,109)(H,107,139)(H,108,138)(H,110,127)(H,111,137)(H,112,146)(H,113,145)(H,114,144)(H,115,140)(H,116,149)(H,117,147)(H,118,141)(H,119,143)(H,120,148)(H,121,142)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,152,153)(H4,102,103,105)
InChIKey	KGWQRCLFOYBGIG-UHFFFAOYSA-N
XLogP	-6.75
TPSA	879.72 Å²
H-Bond Donors	29
H-Bond Acceptors	30
Rotatable Bonds	66
Heavy Atoms	154
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2176.40
LogP ≤ 5	-6.75
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	30

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 2-[[6-amino-2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]butanedioic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[6-amino-2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]butanedioic acid (CID 19832793) is 2-[[6-amino-2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[6-amino-2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[6-amino-2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]butanedioic acid is [H]/N=C(\N)NCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(CO)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]butanedioic acid?

The InChIKey is KGWQRCLFOYBGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H138N26O29S/c1-154-40-33-66(115-85(140)61(19-7-9-34-99)112-91(146)68(42-54-25-27-57(126)28-26-54)120-93(148)73-22-12-37-122(73)77(128)50-108-83(138)64(29-31-78(129)130)111-82(137)59(101)45-80(133)134)89(144)114-65(30-32-79(131)132)88(143)119-70(44-56-48-104-52-109-56)92(147)117-67(41-53-15-3-2-4-16-53)90(145)113-63(21-11-36-105-98(102)103)86(141)118-69(43-55-47-106-60-18-6-5-17-58(55)60)84(139)107-49-76(127)110-72(51-125)95(150)124-39-14-24-75(124)96(151)123-38-13-23-74(123)94(149)116-62(20-8-10-35-100)87(142)121-71(97(152)153)46-81(135)136/h2-6,15-18,25-28,47-48,52,59,61-75,106,125-126H,7-14,19-24,29-46,49-51,99-101H2,1H3,(H,104,109)(H,107,139)(H,108,138)(H,110,127)(H,111,137)(H,112,146)(H,113,145)(H,114,144)(H,115,140)(H,116,149)(H,117,147)(H,118,141)(H,119,143)(H,120,148)(H,121,142)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,152,153)(H4,102,103,105).

What are the key properties of 2-[[6-amino-2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]butanedioic acid?

Where does this data come from?

All data for 2-[[6-amino-2-[[1-[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]butanedioic acid is sourced from PubChem (CID 19832793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).