methyl (2S,3S)-2-[(5-acetamido-2-azidobenzoyl)-[2-[[(1R)-3-methoxy-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-3-methylpentanoate

C28H34N6O7 — CID 136502210

IUPACmethyl (2S,3S)-2-[(5-acetamido-2-azidobenzoyl)-[2-[[(1R)-3-methoxy-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OC)N(CC(=O)N[C@H](CC(=O)OC)c1ccccc1)C(=O)c1cc(NC(C)=O)ccc1N=[N+]=[N-]
InChIInChI=1S/C28H34N6O7/c1-6-17(2)26(28(39)41-5)34(27(38)21-14-20(30-18(3)35)12-13-22(21)32-33-29)16-24(36)31-23(15-25(37)40-4)19-10-8-7-9-11-19/h7-14,17,23,26H,6,15-16H2,1-5H3,(H,30,35)(H,31,36)/t17-,23+,26-/m0/s1
InChIKeyKGMDEGJEFDKWOV-VPWGAPMNSA-N
MW566.62 g/mol
LogP4.04
Rot. Bonds13

About methyl (2S,3S)-2-[(5-acetamido-2-azidobenzoyl)-[2-[[(1R)-3-methoxy-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-3-methylpentanoate

methyl (2S,3S)-2-[(5-acetamido-2-azidobenzoyl)-[2-[[(1R)-3-methoxy-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-3-methylpentanoate (PubChem CID 136502210) has the molecular formula C28H34N6O7 and a molecular weight of 566.62 g/mol. Its IUPAC name is methyl (2S,3S)-2-[(5-acetamido-2-azidobenzoyl)-[2-[[(1R)-3-methoxy-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[(5-acetamido-2-azidobenzoyl)-[2-[[(1R)-3-methoxy-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-3-methylpentanoate
PubChem CID136502210
Molecular FormulaC28H34N6O7
Molecular Weight566.62 g/mol
Exact Mass566.25
IUPAC Namemethyl (2S,3S)-2-[(5-acetamido-2-azidobenzoyl)-[2-[[(1R)-3-methoxy-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OC)N(CC(=O)N[C@H](CC(=O)OC)c1ccccc1)C(=O)c1cc(NC(C)=O)ccc1N=[N+]=[N-]
InChIInChI=1S/C28H34N6O7/c1-6-17(2)26(28(39)41-5)34(27(38)21-14-20(30-18(3)35)12-13-22(21)32-33-29)16-24(36)31-23(15-25(37)40-4)19-10-8-7-9-11-19/h7-14,17,23,26H,6,15-16H2,1-5H3,(H,30,35)(H,31,36)/t17-,23+,26-/m0/s1
InChIKeyKGMDEGJEFDKWOV-VPWGAPMNSA-N
XLogP4.04
TPSA179.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.62
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[(5-acetamido-2-azidobenzoyl)-[2-[[(1R)-3-methoxy-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-[(5-acetamido-2-azidobenzoyl)-[2-[[(1R)-3-methoxy-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-3-methylpentanoate (CID 136502210) is methyl (2S,3S)-2-[(5-acetamido-2-azidobenzoyl)-[2-[[(1R)-3-methoxy-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-[(5-acetamido-2-azidobenzoyl)-[2-[[(1R)-3-methoxy-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-[(5-acetamido-2-azidobenzoyl)-[2-[[(1R)-3-methoxy-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-3-methylpentanoate is CC[C@H](C)[C@@H](C(=O)OC)N(CC(=O)N[C@H](CC(=O)OC)c1ccccc1)C(=O)c1cc(NC(C)=O)ccc1N=[N+]=[N-].
What is the InChIKey of methyl (2S,3S)-2-[(5-acetamido-2-azidobenzoyl)-[2-[[(1R)-3-methoxy-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-3-methylpentanoate?
The InChIKey is KGMDEGJEFDKWOV-VPWGAPMNSA-N. The full InChI is InChI=1S/C28H34N6O7/c1-6-17(2)26(28(39)41-5)34(27(38)21-14-20(30-18(3)35)12-13-22(21)32-33-29)16-24(36)31-23(15-25(37)40-4)19-10-8-7-9-11-19/h7-14,17,23,26H,6,15-16H2,1-5H3,(H,30,35)(H,31,36)/t17-,23+,26-/m0/s1.
What are the key properties of methyl (2S,3S)-2-[(5-acetamido-2-azidobenzoyl)-[2-[[(1R)-3-methoxy-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-3-methylpentanoate?
methyl (2S,3S)-2-[(5-acetamido-2-azidobenzoyl)-[2-[[(1R)-3-methoxy-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-3-methylpentanoate has a molecular weight of 566.62 g/mol, XLogP of 4.04, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[(5-acetamido-2-azidobenzoyl)-[2-[[(1R)-3-methoxy-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-3-methylpentanoate is sourced from PubChem (CID 136502210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).