5-[[1-[[6-amino-1-[[1-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-oxopentanoic acid

C32H58N10O11S — CID 19599163

IUPAC5-[[1-[[6-amino-1-[[1-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-oxopentanoic acid
SMILESCC(NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(N)CS)C(=O)O
InChIInChI=1S/C32H58N10O11S/c1-16(36-28(48)20(35)15-54)25(45)42-23(11-12-24(43)44)31(51)38-18(3)27(47)40-21(9-5-7-13-33)29(49)37-17(2)26(46)41-22(10-6-8-14-34)30(50)39-19(4)32(52)53/h16-23,54H,5-15,33-35H2,1-4H3,(H,36,48)(H,37,49)(H,38,51)(H,39,50)(H,40,47)(H,41,46)(H,42,45)(H,43,44)(H,52,53)
InChIKeyPMASUPGEIACNMI-UHFFFAOYSA-N
MW790.94 g/mol
LogP-4.08
Rot. Bonds27

About 5-[[1-[[6-amino-1-[[1-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-oxopentanoic acid

5-[[1-[[6-amino-1-[[1-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-oxopentanoic acid (PubChem CID 19599163) has the molecular formula C32H58N10O11S and a molecular weight of 790.94 g/mol. Its IUPAC name is 5-[[1-[[6-amino-1-[[1-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[1-[[6-amino-1-[[1-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-oxopentanoic acid
PubChem CID19599163
Molecular FormulaC32H58N10O11S
Molecular Weight790.94 g/mol
Exact Mass790.40
IUPAC Name5-[[1-[[6-amino-1-[[1-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-oxopentanoic acid
SMILESCC(NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(N)CS)C(=O)O
InChIInChI=1S/C32H58N10O11S/c1-16(36-28(48)20(35)15-54)25(45)42-23(11-12-24(43)44)31(51)38-18(3)27(47)40-21(9-5-7-13-33)29(49)37-17(2)26(46)41-22(10-6-8-14-34)30(50)39-19(4)32(52)53/h16-23,54H,5-15,33-35H2,1-4H3,(H,36,48)(H,37,49)(H,38,51)(H,39,50)(H,40,47)(H,41,46)(H,42,45)(H,43,44)(H,52,53)
InChIKeyPMASUPGEIACNMI-UHFFFAOYSA-N
XLogP-4.08
TPSA356.36 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.94
LogP ≤ 5-4.08
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 5-[[1-[[6-amino-1-[[1-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[[1-(1-carboxyethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
CID 18304375
2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
CID 18258954
2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic acid
CID 18260691
5-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-4-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoic acid
CID 18248719
6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 18219853
(4S)-5-[[(1R)-1-carboxyethyl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid
CID 10360239
6-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 18256592
2-[[4-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
CID 18258914
2-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]pentanedioic acid
CID 18302548
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanedioic acid
CID 11490917
6-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]hexanoic acid
CID 18219754
2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]pentanedioic acid
CID 18260696

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[6-amino-1-[[1-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[[1-[[6-amino-1-[[1-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-oxopentanoic acid (CID 19599163) is 5-[[1-[[6-amino-1-[[1-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[1-[[6-amino-1-[[1-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[1-[[6-amino-1-[[1-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-oxopentanoic acid is CC(NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(N)CS)C(=O)O.
What is the InChIKey of 5-[[1-[[6-amino-1-[[1-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-oxopentanoic acid?
The InChIKey is PMASUPGEIACNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58N10O11S/c1-16(36-28(48)20(35)15-54)25(45)42-23(11-12-24(43)44)31(51)38-18(3)27(47)40-21(9-5-7-13-33)29(49)37-17(2)26(46)41-22(10-6-8-14-34)30(50)39-19(4)32(52)53/h16-23,54H,5-15,33-35H2,1-4H3,(H,36,48)(H,37,49)(H,38,51)(H,39,50)(H,40,47)(H,41,46)(H,42,45)(H,43,44)(H,52,53).
What are the key properties of 5-[[1-[[6-amino-1-[[1-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-oxopentanoic acid?
5-[[1-[[6-amino-1-[[1-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-oxopentanoic acid has a molecular weight of 790.94 g/mol, XLogP of -4.08, 27 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[6-amino-1-[[1-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 19599163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).