(2S)-6-amino-2-[[(2S,7S)-8-[[(1S)-5-amino-1-carboxypentyl]amino]-2,7-bis[[(2S)-3-carboxy-2-[[(2S)-3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]-8-oxooctanoyl]amino]hexanoic acid

C44H64N14O18 — CID 10510339

IUPAC(2S)-6-amino-2-[[(2S,7S)-8-[[(1S)-5-amino-1-carboxypentyl]amino]-2,7-bis[[(2S)-3-carboxy-2-[[(2S)-3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]-8-oxooctanoyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)[C@H](CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)c1cnccn1)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)c1cnccn1)C(=O)O
InChIInChI=1S/C44H64N14O18/c45-11-5-3-9-25(43(73)74)53-35(65)23(51-37(67)27(17-33(61)62)55-41(71)31(21-59)57-39(69)29-19-47-13-15-49-29)7-1-2-8-24(36(66)54-26(44(75)76)10-4-6-12-46)52-38(68)28(18-34(63)64)56-42(72)32(22-60)58-40(70)30-20-48-14-16-50-30/h13-16,19-20,23-28,31-32,59-60H,1-12,17-18,21-22,45-46H2,(H,51,67)(H,52,68)(H,53,65)(H,54,66)(H,55,71)(H,56,72)(H,57,69)(H,58,70)(H,61,62)(H,63,64)(H,73,74)(H,75,76)/t23-,24-,25-,26-,27-,28-,31-,32-/m0/s1
InChIKeyYZOQVEDZAVZMJN-CNLVDLIBSA-N
MW1077.08 g/mol
LogP-6.01
Rot. Bonds37

About (2S)-6-amino-2-[[(2S,7S)-8-[[(1S)-5-amino-1-carboxypentyl]amino]-2,7-bis[[(2S)-3-carboxy-2-[[(2S)-3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]-8-oxooctanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S,7S)-8-[[(1S)-5-amino-1-carboxypentyl]amino]-2,7-bis[[(2S)-3-carboxy-2-[[(2S)-3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]-8-oxooctanoyl]amino]hexanoic acid (PubChem CID 10510339) has the molecular formula C44H64N14O18 and a molecular weight of 1077.08 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S,7S)-8-[[(1S)-5-amino-1-carboxypentyl]amino]-2,7-bis[[(2S)-3-carboxy-2-[[(2S)-3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]-8-oxooctanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S,7S)-8-[[(1S)-5-amino-1-carboxypentyl]amino]-2,7-bis[[(2S)-3-carboxy-2-[[(2S)-3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]-8-oxooctanoyl]amino]hexanoic acid
PubChem CID10510339
Molecular FormulaC44H64N14O18
Molecular Weight1077.08 g/mol
Exact Mass1076.45
IUPAC Name(2S)-6-amino-2-[[(2S,7S)-8-[[(1S)-5-amino-1-carboxypentyl]amino]-2,7-bis[[(2S)-3-carboxy-2-[[(2S)-3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]-8-oxooctanoyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)[C@H](CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)c1cnccn1)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)c1cnccn1)C(=O)O
InChIInChI=1S/C44H64N14O18/c45-11-5-3-9-25(43(73)74)53-35(65)23(51-37(67)27(17-33(61)62)55-41(71)31(21-59)57-39(69)29-19-47-13-15-49-29)7-1-2-8-24(36(66)54-26(44(75)76)10-4-6-12-46)52-38(68)28(18-34(63)64)56-42(72)32(22-60)58-40(70)30-20-48-14-16-50-30/h13-16,19-20,23-28,31-32,59-60H,1-12,17-18,21-22,45-46H2,(H,51,67)(H,52,68)(H,53,65)(H,54,66)(H,55,71)(H,56,72)(H,57,69)(H,58,70)(H,61,62)(H,63,64)(H,73,74)(H,75,76)/t23-,24-,25-,26-,27-,28-,31-,32-/m0/s1
InChIKeyYZOQVEDZAVZMJN-CNLVDLIBSA-N
XLogP-6.01
TPSA526.06 Ų
H-Bond Donors16
H-Bond Acceptors20
Rotatable Bonds37
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.08
LogP ≤ 5-6.01
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[(2S,7S)-8-[[(1S)-5-amino-1-carboxypentyl]amino]-2,7-bis[[(2S)-3-carboxy-2-[[(2S)-3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]-8-oxooctanoyl]amino]hexanoic acid with MolForge

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Related Compounds

(2S)-4-hydroxy-2-(pyrazine-2-carbonylamino)butanoic acid
CID 107822419
2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]butanedioic acid
CID 18308469
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoic acid
CID 134825331
6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
CID 18746604
2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 22697287
3-[(2-aminoacetyl)amino]-4-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
CID 18486171
2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butanedioic acid
CID 18308309
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 71296060
4-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid
CID 18494064
3-amino-4-[[6-amino-1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
CID 18251206
2-[[6-amino-2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]hexanoyl]amino]butanedioic acid
CID 18741726
6-amino-2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
CID 18304600

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S,7S)-8-[[(1S)-5-amino-1-carboxypentyl]amino]-2,7-bis[[(2S)-3-carboxy-2-[[(2S)-3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]-8-oxooctanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S,7S)-8-[[(1S)-5-amino-1-carboxypentyl]amino]-2,7-bis[[(2S)-3-carboxy-2-[[(2S)-3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]-8-oxooctanoyl]amino]hexanoic acid (CID 10510339) is (2S)-6-amino-2-[[(2S,7S)-8-[[(1S)-5-amino-1-carboxypentyl]amino]-2,7-bis[[(2S)-3-carboxy-2-[[(2S)-3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]-8-oxooctanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S,7S)-8-[[(1S)-5-amino-1-carboxypentyl]amino]-2,7-bis[[(2S)-3-carboxy-2-[[(2S)-3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]-8-oxooctanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S,7S)-8-[[(1S)-5-amino-1-carboxypentyl]amino]-2,7-bis[[(2S)-3-carboxy-2-[[(2S)-3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]-8-oxooctanoyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)[C@H](CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)c1cnccn1)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)c1cnccn1)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(2S,7S)-8-[[(1S)-5-amino-1-carboxypentyl]amino]-2,7-bis[[(2S)-3-carboxy-2-[[(2S)-3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]-8-oxooctanoyl]amino]hexanoic acid?
The InChIKey is YZOQVEDZAVZMJN-CNLVDLIBSA-N. The full InChI is InChI=1S/C44H64N14O18/c45-11-5-3-9-25(43(73)74)53-35(65)23(51-37(67)27(17-33(61)62)55-41(71)31(21-59)57-39(69)29-19-47-13-15-49-29)7-1-2-8-24(36(66)54-26(44(75)76)10-4-6-12-46)52-38(68)28(18-34(63)64)56-42(72)32(22-60)58-40(70)30-20-48-14-16-50-30/h13-16,19-20,23-28,31-32,59-60H,1-12,17-18,21-22,45-46H2,(H,51,67)(H,52,68)(H,53,65)(H,54,66)(H,55,71)(H,56,72)(H,57,69)(H,58,70)(H,61,62)(H,63,64)(H,73,74)(H,75,76)/t23-,24-,25-,26-,27-,28-,31-,32-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S,7S)-8-[[(1S)-5-amino-1-carboxypentyl]amino]-2,7-bis[[(2S)-3-carboxy-2-[[(2S)-3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]-8-oxooctanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(2S,7S)-8-[[(1S)-5-amino-1-carboxypentyl]amino]-2,7-bis[[(2S)-3-carboxy-2-[[(2S)-3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]-8-oxooctanoyl]amino]hexanoic acid has a molecular weight of 1077.08 g/mol, XLogP of -6.01, 37 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S,7S)-8-[[(1S)-5-amino-1-carboxypentyl]amino]-2,7-bis[[(2S)-3-carboxy-2-[[(2S)-3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]-8-oxooctanoyl]amino]hexanoic acid is sourced from PubChem (CID 10510339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).