(2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide

C27H44N8O4 — CID 24971346

IUPAC(2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide
SMILESNCCCC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIInChI=1S/C27H44N8O4/c28-16-6-4-12-22(34-24(37)15-14-20-9-2-1-3-10-20)26(39)35-23(13-5-7-17-29)25(38)33-21(19-36)11-8-18-32-27(30)31/h1-3,9-10,14-15,19,21-23H,4-8,11-13,16-18,28-29H2,(H,33,38)(H,34,37)(H,35,39)(H4,30,31,32)/b15-14+/t21-,22-,23-/m0/s1
InChIKeyKSBWCWPYOHNRDB-DFSKWLJZSA-N
MW544.70 g/mol
LogP-0.34
Rot. Bonds20

About (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide

(2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide (PubChem CID 24971346) has the molecular formula C27H44N8O4 and a molecular weight of 544.70 g/mol. Its IUPAC name is (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide
PubChem CID24971346
Molecular FormulaC27H44N8O4
Molecular Weight544.70 g/mol
Exact Mass544.35
IUPAC Name(2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide
SMILESNCCCC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIInChI=1S/C27H44N8O4/c28-16-6-4-12-22(34-24(37)15-14-20-9-2-1-3-10-20)26(39)35-23(13-5-7-17-29)25(38)33-21(19-36)11-8-18-32-27(30)31/h1-3,9-10,14-15,19,21-23H,4-8,11-13,16-18,28-29H2,(H,33,38)(H,34,37)(H,35,39)(H4,30,31,32)/b15-14+/t21-,22-,23-/m0/s1
InChIKeyKSBWCWPYOHNRDB-DFSKWLJZSA-N
XLogP-0.34
TPSA220.81 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 5-0.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide?
The IUPAC name of (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide (CID 24971346) is (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide.
What is the SMILES notation for (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide?
The canonical SMILES for (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide is NCCCC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)CCCN=C(N)N.
What is the InChIKey of (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide?
The InChIKey is KSBWCWPYOHNRDB-DFSKWLJZSA-N. The full InChI is InChI=1S/C27H44N8O4/c28-16-6-4-12-22(34-24(37)15-14-20-9-2-1-3-10-20)26(39)35-23(13-5-7-17-29)25(38)33-21(19-36)11-8-18-32-27(30)31/h1-3,9-10,14-15,19,21-23H,4-8,11-13,16-18,28-29H2,(H,33,38)(H,34,37)(H,35,39)(H4,30,31,32)/b15-14+/t21-,22-,23-/m0/s1.
What are the key properties of (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide?
(2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide has a molecular weight of 544.70 g/mol, XLogP of -0.34, 20 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide is sourced from PubChem (CID 24971346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).