N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]benzamide

C29H34N6O4 — CID 122193250

IUPACN-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]benzamide
SMILESNCCCC[C@H](NC(=O)[C@H](Cc1ccncc1)NC(=O)c1ccccc1)C(=O)N[C@H](C(N)=O)c1ccccc1
InChIInChI=1S/C29H34N6O4/c30-16-8-7-13-23(28(38)35-25(26(31)36)21-9-3-1-4-10-21)33-29(39)24(19-20-14-17-32-18-15-20)34-27(37)22-11-5-2-6-12-22/h1-6,9-12,14-15,17-18,23-25H,7-8,13,16,19,30H2,(H2,31,36)(H,33,39)(H,34,37)(H,35,38)/t23-,24-,25-/m0/s1
InChIKeyLXOCVTAXUYTNTO-SDHOMARFSA-N
MW530.63 g/mol
LogP1.38
Rot. Bonds14

About N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]benzamide

N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]benzamide (PubChem CID 122193250) has the molecular formula C29H34N6O4 and a molecular weight of 530.63 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]benzamide
PubChem CID122193250
Molecular FormulaC29H34N6O4
Molecular Weight530.63 g/mol
Exact Mass530.26
IUPAC NameN-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]benzamide
SMILESNCCCC[C@H](NC(=O)[C@H](Cc1ccncc1)NC(=O)c1ccccc1)C(=O)N[C@H](C(N)=O)c1ccccc1
InChIInChI=1S/C29H34N6O4/c30-16-8-7-13-23(28(38)35-25(26(31)36)21-9-3-1-4-10-21)33-29(39)24(19-20-14-17-32-18-15-20)34-27(37)22-11-5-2-6-12-22/h1-6,9-12,14-15,17-18,23-25H,7-8,13,16,19,30H2,(H2,31,36)(H,33,39)(H,34,37)(H,35,38)/t23-,24-,25-/m0/s1
InChIKeyLXOCVTAXUYTNTO-SDHOMARFSA-N
XLogP1.38
TPSA169.30 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 51.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]benzamide?
The IUPAC name of N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]benzamide (CID 122193250) is N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]benzamide is NCCCC[C@H](NC(=O)[C@H](Cc1ccncc1)NC(=O)c1ccccc1)C(=O)N[C@H](C(N)=O)c1ccccc1.
What is the InChIKey of N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]benzamide?
The InChIKey is LXOCVTAXUYTNTO-SDHOMARFSA-N. The full InChI is InChI=1S/C29H34N6O4/c30-16-8-7-13-23(28(38)35-25(26(31)36)21-9-3-1-4-10-21)33-29(39)24(19-20-14-17-32-18-15-20)34-27(37)22-11-5-2-6-12-22/h1-6,9-12,14-15,17-18,23-25H,7-8,13,16,19,30H2,(H2,31,36)(H,33,39)(H,34,37)(H,35,38)/t23-,24-,25-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]benzamide?
N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]benzamide has a molecular weight of 530.63 g/mol, XLogP of 1.38, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]benzamide is sourced from PubChem (CID 122193250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).