2-[[2-[[2-[[2-[[6-amino-2-[2-[[2-[[2-[[2-[2-[[2-[[2-[[1-[5-amino-2-[[2-[[2-[[2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid

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

C100H162N24O28S — CID 175448065

IUPAC2-[[2-[[2-[[2-[[6-amino-2-[2-[[2-[[2-[[2-[2-[[2-[[2-[[1-[5-amino-2-[[2-[[2-[[2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid

SMILESCCC(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(CCC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(NC(=O)C1CCCN1C(=O)CN)C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CCSC)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)O)C(C)C

InChIInChI=1S/C100H162N24O28S/c1-17-60(83(134)111-65(38-51(4)5)88(139)116-71(44-78(129)130)93(144)109-62(32-36-153-16)84(135)106-56(14)82(133)108-61(27-21-22-33-101)85(136)121-80(55(12)13)97(148)117-68(41-54(10)11)89(140)112-67(40-53(8)9)90(141)119-72(100(151)152)45-79(131)132)107-86(137)64(37-50(2)3)114-94(145)73(48-125)120-95(146)75-29-24-35-124(75)99(150)63(30-31-76(103)127)110-91(142)69(42-58-25-19-18-20-26-58)115-87(138)66(39-52(6)7)113-92(143)70(43-59-47-104-49-105-59)118-98(149)81(57(15)126)122-96(147)74-28-23-34-123(74)77(128)46-102/h18-20,25-26,47,49-57,60-75,80-81,125-126H,17,21-24,27-46,48,101-102H2,1-16H3,(H2,103,127)(H,104,105)(H,106,135)(H,107,137)(H,108,133)(H,109,144)(H,110,142)(H,111,134)(H,112,140)(H,113,143)(H,114,145)(H,115,138)(H,116,139)(H,117,148)(H,118,149)(H,119,141)(H,120,146)(H,121,136)(H,122,147)(H,129,130)(H,131,132)(H,151,152)

InChIKeySZDZCOAPFHTFJS-UHFFFAOYSA-N

MW2180.60 g/mol

LogP-4.75

Rot. Bonds69

About 2-[[2-[[2-[[2-[[6-amino-2-[2-[[2-[[2-[[2-[2-[[2-[[2-[[1-[5-amino-2-[[2-[[2-[[2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid

2-[[2-[[2-[[2-[[6-amino-2-[2-[[2-[[2-[[2-[2-[[2-[[2-[[1-[5-amino-2-[[2-[[2-[[2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid (PubChem CID 175448065) has the molecular formula C100H162N24O28S and a molecular weight of 2180.60 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[6-amino-2-[2-[[2-[[2-[[2-[2-[[2-[[2-[[1-[5-amino-2-[[2-[[2-[[2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name	2-[[2-[[2-[[2-[[6-amino-2-[2-[[2-[[2-[[2-[2-[[2-[[2-[[1-[5-amino-2-[[2-[[2-[[2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
PubChem CID	175448065
Molecular Formula	C100H162N24O28S
Molecular Weight	2180.60 g/mol
Exact Mass	2179.17
IUPAC Name	2-[[2-[[2-[[2-[[6-amino-2-[2-[[2-[[2-[[2-[2-[[2-[[2-[[1-[5-amino-2-[[2-[[2-[[2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
SMILES	CCC(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(CCC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(NC(=O)C1CCCN1C(=O)CN)C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CCSC)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)O)C(C)C
InChI	InChI=1S/C100H162N24O28S/c1-17-60(83(134)111-65(38-51(4)5)88(139)116-71(44-78(129)130)93(144)109-62(32-36-153-16)84(135)106-56(14)82(133)108-61(27-21-22-33-101)85(136)121-80(55(12)13)97(148)117-68(41-54(10)11)89(140)112-67(40-53(8)9)90(141)119-72(100(151)152)45-79(131)132)107-86(137)64(37-50(2)3)114-94(145)73(48-125)120-95(146)75-29-24-35-124(75)99(150)63(30-31-76(103)127)110-91(142)69(42-58-25-19-18-20-26-58)115-87(138)66(39-52(6)7)113-92(143)70(43-59-47-104-49-105-59)118-98(149)81(57(15)126)122-96(147)74-28-23-34-123(74)77(128)46-102/h18-20,25-26,47,49-57,60-75,80-81,125-126H,17,21-24,27-46,48,101-102H2,1-16H3,(H2,103,127)(H,104,105)(H,106,135)(H,107,137)(H,108,133)(H,109,144)(H,110,142)(H,111,134)(H,112,140)(H,113,143)(H,114,145)(H,115,138)(H,116,139)(H,117,148)(H,118,149)(H,119,141)(H,120,146)(H,121,136)(H,122,147)(H,129,130)(H,131,132)(H,151,152)
InChIKey	SZDZCOAPFHTFJS-UHFFFAOYSA-N
XLogP	-4.75
TPSA	811.49 Å²
H-Bond Donors	26
H-Bond Acceptors	29
Rotatable Bonds	69
Heavy Atoms	153
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2180.60
LogP ≤ 5	-4.75
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Analyze 2-[[2-[[2-[[2-[[6-amino-2-[2-[[2-[[2-[[2-[2-[[2-[[2-[[1-[5-amino-2-[[2-[[2-[[2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[[6-amino-2-[2-[[2-[[2-[[2-[2-[[2-[[2-[[1-[5-amino-2-[[2-[[2-[[2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[2-[[2-[[6-amino-2-[2-[[2-[[2-[[2-[2-[[2-[[2-[[1-[5-amino-2-[[2-[[2-[[2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid (CID 175448065) is 2-[[2-[[2-[[2-[[6-amino-2-[2-[[2-[[2-[[2-[2-[[2-[[2-[[1-[5-amino-2-[[2-[[2-[[2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-[[6-amino-2-[2-[[2-[[2-[[2-[2-[[2-[[2-[[1-[5-amino-2-[[2-[[2-[[2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[2-[[2-[[2-[[6-amino-2-[2-[[2-[[2-[[2-[2-[[2-[[2-[[1-[5-amino-2-[[2-[[2-[[2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid is CCC(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(CCC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(NC(=O)C1CCCN1C(=O)CN)C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CCSC)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)O)C(C)C.

What is the InChIKey of 2-[[2-[[2-[[2-[[6-amino-2-[2-[[2-[[2-[[2-[2-[[2-[[2-[[1-[5-amino-2-[[2-[[2-[[2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid?

The InChIKey is SZDZCOAPFHTFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H162N24O28S/c1-17-60(83(134)111-65(38-51(4)5)88(139)116-71(44-78(129)130)93(144)109-62(32-36-153-16)84(135)106-56(14)82(133)108-61(27-21-22-33-101)85(136)121-80(55(12)13)97(148)117-68(41-54(10)11)89(140)112-67(40-53(8)9)90(141)119-72(100(151)152)45-79(131)132)107-86(137)64(37-50(2)3)114-94(145)73(48-125)120-95(146)75-29-24-35-124(75)99(150)63(30-31-76(103)127)110-91(142)69(42-58-25-19-18-20-26-58)115-87(138)66(39-52(6)7)113-92(143)70(43-59-47-104-49-105-59)118-98(149)81(57(15)126)122-96(147)74-28-23-34-123(74)77(128)46-102/h18-20,25-26,47,49-57,60-75,80-81,125-126H,17,21-24,27-46,48,101-102H2,1-16H3,(H2,103,127)(H,104,105)(H,106,135)(H,107,137)(H,108,133)(H,109,144)(H,110,142)(H,111,134)(H,112,140)(H,113,143)(H,114,145)(H,115,138)(H,116,139)(H,117,148)(H,118,149)(H,119,141)(H,120,146)(H,121,136)(H,122,147)(H,129,130)(H,131,132)(H,151,152).

What are the key properties of 2-[[2-[[2-[[2-[[6-amino-2-[2-[[2-[[2-[[2-[2-[[2-[[2-[[1-[5-amino-2-[[2-[[2-[[2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid?

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[6-amino-2-[2-[[2-[[2-[[2-[2-[[2-[[2-[[1-[5-amino-2-[[2-[[2-[[2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid is sourced from PubChem (CID 175448065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).