(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminobenzoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid

C28H44N10O9 — CID 46918753

IUPAC(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminobenzoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccccc1N)C(=O)O
InChIInChI=1S/C28H44N10O9/c29-12-4-3-8-19(27(46)47)37-26(45)20(14-22(40)41)38-25(44)18(10-11-21(31)39)36-24(43)17(9-5-13-34-28(32)33)35-23(42)15-6-1-2-7-16(15)30/h1-2,6-7,17-20H,3-5,8-14,29-30H2,(H2,31,39)(H,35,42)(H,36,43)(H,37,45)(H,38,44)(H,40,41)(H,46,47)(H4,32,33,34)/t17-,18-,19-,20-/m0/s1
InChIKeyYUUZAORGNTXPTH-MUGJNUQGSA-N
MW664.72 g/mol
LogP-3.17
Rot. Bonds22

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminobenzoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminobenzoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid (PubChem CID 46918753) has the molecular formula C28H44N10O9 and a molecular weight of 664.72 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminobenzoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminobenzoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
PubChem CID46918753
Molecular FormulaC28H44N10O9
Molecular Weight664.72 g/mol
Exact Mass664.33
IUPAC Name(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminobenzoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccccc1N)C(=O)O
InChIInChI=1S/C28H44N10O9/c29-12-4-3-8-19(27(46)47)37-26(45)20(14-22(40)41)38-25(44)18(10-11-21(31)39)36-24(43)17(9-5-13-34-28(32)33)35-23(42)15-6-1-2-7-16(15)30/h1-2,6-7,17-20H,3-5,8-14,29-30H2,(H2,31,39)(H,35,42)(H,36,43)(H,37,45)(H,38,44)(H,40,41)(H,46,47)(H4,32,33,34)/t17-,18-,19-,20-/m0/s1
InChIKeyYUUZAORGNTXPTH-MUGJNUQGSA-N
XLogP-3.17
TPSA350.53 Ų
H-Bond Donors11
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.72
LogP ≤ 5-3.17
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminobenzoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminobenzoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminobenzoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid (CID 46918753) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminobenzoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminobenzoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminobenzoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccccc1N)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminobenzoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid?
The InChIKey is YUUZAORGNTXPTH-MUGJNUQGSA-N. The full InChI is InChI=1S/C28H44N10O9/c29-12-4-3-8-19(27(46)47)37-26(45)20(14-22(40)41)38-25(44)18(10-11-21(31)39)36-24(43)17(9-5-13-34-28(32)33)35-23(42)15-6-1-2-7-16(15)30/h1-2,6-7,17-20H,3-5,8-14,29-30H2,(H2,31,39)(H,35,42)(H,36,43)(H,37,45)(H,38,44)(H,40,41)(H,46,47)(H4,32,33,34)/t17-,18-,19-,20-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminobenzoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminobenzoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid has a molecular weight of 664.72 g/mol, XLogP of -3.17, 22 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminobenzoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid is sourced from PubChem (CID 46918753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).