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

C27H46N8O4 — CID 24971354

IUPAC(2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-(3-phenylpropanoylamino)hexanamide
SMILESNCCCC[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIInChI=1S/C27H46N8O4/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/h1-3,9-10,19,21-23H,4-8,11-18,28-29H2,(H,33,38)(H,34,37)(H,35,39)(H4,30,31,32)/t21-,22-,23-/m0/s1
InChIKeyJWBDWIPMULOSQP-VABKMULXSA-N
MW546.72 g/mol
LogP-0.42
Rot. Bonds21

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

(2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-(3-phenylpropanoylamino)hexanamide (PubChem CID 24971354) has the molecular formula C27H46N8O4 and a molecular weight of 546.72 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-(3-phenylpropanoylamino)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-(3-phenylpropanoylamino)hexanamide
PubChem CID24971354
Molecular FormulaC27H46N8O4
Molecular Weight546.72 g/mol
Exact Mass546.36
IUPAC Name(2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-(3-phenylpropanoylamino)hexanamide
SMILESNCCCC[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIInChI=1S/C27H46N8O4/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/h1-3,9-10,19,21-23H,4-8,11-18,28-29H2,(H,33,38)(H,34,37)(H,35,39)(H4,30,31,32)/t21-,22-,23-/m0/s1
InChIKeyJWBDWIPMULOSQP-VABKMULXSA-N
XLogP-0.42
TPSA220.81 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.72
LogP ≤ 5-0.42
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'}

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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-(3-phenylpropanoylamino)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-(3-phenylpropanoylamino)hexanamide (CID 24971354) is (2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-(3-phenylpropanoylamino)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-(3-phenylpropanoylamino)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-(3-phenylpropanoylamino)hexanamide is NCCCC[C@H](NC(=O)CCc1ccccc1)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-(3-phenylpropanoylamino)hexanamide?
The InChIKey is JWBDWIPMULOSQP-VABKMULXSA-N. The full InChI is InChI=1S/C27H46N8O4/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/h1-3,9-10,19,21-23H,4-8,11-18,28-29H2,(H,33,38)(H,34,37)(H,35,39)(H4,30,31,32)/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-(3-phenylpropanoylamino)hexanamide?
(2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-(3-phenylpropanoylamino)hexanamide has a molecular weight of 546.72 g/mol, XLogP of -0.42, 21 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-(3-phenylpropanoylamino)hexanamide is sourced from PubChem (CID 24971354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).