2-[[2-[[6-amino-2-[2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[4-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid — IUPAC name, SMILES, InChIKey & properties

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

About 2-[[2-[[6-amino-2-[2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[4-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[6-amino-2-[2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[4-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 162800901) has the molecular formula C117H194N32O32S5 and a molecular weight of 2721.37 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[4-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name	2-[[2-[[6-amino-2-[2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[4-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
PubChem CID	162800901
Molecular Formula	C117H194N32O32S5
Molecular Weight	2721.37 g/mol
Exact Mass	2719.31
IUPAC Name	2-[[2-[[6-amino-2-[2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[4-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
SMILES	CCC(C)C(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CS)NC(=O)C(CS)NC(=O)C(CCCCN)NC(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CCSC)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C(N)CCC(N)=O)C(C)O)C(=O)NCC(=O)NC(CS)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(=O)O)C(C)O
InChI	InChI=1S/C117H194N32O32S5/c1-13-62(8)92(114(177)126-51-91(157)129-85(54-182)113(176)149-93(64(10)152)115(178)134-74(30-20-24-41-121)97(160)131-72(28-18-22-39-119)99(162)142-83(52-150)109(172)136-76(43-59(2)3)102(165)128-63(9)95(158)130-71(27-17-21-38-118)98(161)137-79(46-66-25-15-14-16-26-66)106(169)146-88(57-185)117(180)181)147-108(171)81(48-68-50-125-58-127-68)139-111(174)86(55-183)145-112(175)87(56-184)144-100(163)73(29-19-23-40-120)132-107(170)82(49-90(124)156)140-110(173)84(53-151)143-104(167)78(45-61(6)7)141-116(179)94(65(11)153)148-101(164)75(37-42-186-12)133-105(168)80(47-67-31-33-69(154)34-32-67)138-103(166)77(44-60(4)5)135-96(159)70(122)35-36-89(123)155/h14-16,25-26,31-34,50,58-65,70-88,92-94,150-154,182-185H,13,17-24,27-30,35-49,51-57,118-122H2,1-12H3,(H2,123,155)(H2,124,156)(H,125,127)(H,126,177)(H,128,165)(H,129,157)(H,130,158)(H,131,160)(H,132,170)(H,133,168)(H,134,178)(H,135,159)(H,136,172)(H,137,161)(H,138,166)(H,139,174)(H,140,173)(H,141,179)(H,142,162)(H,143,167)(H,144,163)(H,145,175)(H,146,169)(H,147,171)(H,148,164)(H,149,176)(H,180,181)
InChIKey	YPEQQRRADQMJEU-UHFFFAOYSA-N
XLogP	-10.58
TPSA	1052.71 Å²
H-Bond Donors	41
H-Bond Acceptors	42
Rotatable Bonds	93
Heavy Atoms	186
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2721.37
LogP ≤ 5	-10.58
H-Bond Donors ≤ 5	41
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[2-[[6-amino-2-[2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[4-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[6-amino-2-[2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[4-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[4-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid (CID 162800901) is 2-[[2-[[6-amino-2-[2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[4-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[2-[[6-amino-2-[2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[4-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[2-[[6-amino-2-[2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[4-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid is CCC(C)C(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CS)NC(=O)C(CS)NC(=O)C(CCCCN)NC(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CCSC)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C(N)CCC(N)=O)C(C)O)C(=O)NCC(=O)NC(CS)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(=O)O)C(C)O.

What is the InChIKey of 2-[[2-[[6-amino-2-[2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[4-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is YPEQQRRADQMJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C117H194N32O32S5/c1-13-62(8)92(114(177)126-51-91(157)129-85(54-182)113(176)149-93(64(10)152)115(178)134-74(30-20-24-41-121)97(160)131-72(28-18-22-39-119)99(162)142-83(52-150)109(172)136-76(43-59(2)3)102(165)128-63(9)95(158)130-71(27-17-21-38-118)98(161)137-79(46-66-25-15-14-16-26-66)106(169)146-88(57-185)117(180)181)147-108(171)81(48-68-50-125-58-127-68)139-111(174)86(55-183)145-112(175)87(56-184)144-100(163)73(29-19-23-40-120)132-107(170)82(49-90(124)156)140-110(173)84(53-151)143-104(167)78(45-61(6)7)141-116(179)94(65(11)153)148-101(164)75(37-42-186-12)133-105(168)80(47-67-31-33-69(154)34-32-67)138-103(166)77(44-60(4)5)135-96(159)70(122)35-36-89(123)155/h14-16,25-26,31-34,50,58-65,70-88,92-94,150-154,182-185H,13,17-24,27-30,35-49,51-57,118-122H2,1-12H3,(H2,123,155)(H2,124,156)(H,125,127)(H,126,177)(H,128,165)(H,129,157)(H,130,158)(H,131,160)(H,132,170)(H,133,168)(H,134,178)(H,135,159)(H,136,172)(H,137,161)(H,138,166)(H,139,174)(H,140,173)(H,141,179)(H,142,162)(H,143,167)(H,144,163)(H,145,175)(H,146,169)(H,147,171)(H,148,164)(H,149,176)(H,180,181).

What are the key properties of 2-[[2-[[6-amino-2-[2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[4-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid?

Where does this data come from?

All data for 2-[[2-[[6-amino-2-[2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[4-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 162800901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).