N-[(2S)-1-[[(2S)-1-[[(3S)-1-anilino-5-methyl-1,2-dioxohexan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-phenylpyridine-2-carboxamide

C38H41N5O6 — CID 162677072

IUPACN-[(2S)-1-[[(2S)-1-[[(3S)-1-anilino-5-methyl-1,2-dioxohexan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-phenylpyridine-2-carboxamide
SMILESCOc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)c2cccc(-c3ccccc3)n2)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C38H41N5O6/c1-24(2)22-32(34(44)38(48)40-28-14-9-6-10-15-28)42-37(47)33(23-26-18-20-29(49-4)21-19-26)43-35(45)25(3)39-36(46)31-17-11-16-30(41-31)27-12-7-5-8-13-27/h5-21,24-25,32-33H,22-23H2,1-4H3,(H,39,46)(H,40,48)(H,42,47)(H,43,45)/t25-,32-,33-/m0/s1
InChIKeyVPHCRYQAWFAKCE-OLFOKHSRSA-N
MW663.78 g/mol
LogP4.34
Rot. Bonds15

About N-[(2S)-1-[[(2S)-1-[[(3S)-1-anilino-5-methyl-1,2-dioxohexan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-phenylpyridine-2-carboxamide

N-[(2S)-1-[[(2S)-1-[[(3S)-1-anilino-5-methyl-1,2-dioxohexan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-phenylpyridine-2-carboxamide (PubChem CID 162677072) has the molecular formula C38H41N5O6 and a molecular weight of 663.78 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(3S)-1-anilino-5-methyl-1,2-dioxohexan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-phenylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-[[(3S)-1-anilino-5-methyl-1,2-dioxohexan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-phenylpyridine-2-carboxamide
PubChem CID162677072
Molecular FormulaC38H41N5O6
Molecular Weight663.78 g/mol
Exact Mass663.31
IUPAC NameN-[(2S)-1-[[(2S)-1-[[(3S)-1-anilino-5-methyl-1,2-dioxohexan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-phenylpyridine-2-carboxamide
SMILESCOc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)c2cccc(-c3ccccc3)n2)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C38H41N5O6/c1-24(2)22-32(34(44)38(48)40-28-14-9-6-10-15-28)42-37(47)33(23-26-18-20-29(49-4)21-19-26)43-35(45)25(3)39-36(46)31-17-11-16-30(41-31)27-12-7-5-8-13-27/h5-21,24-25,32-33H,22-23H2,1-4H3,(H,39,46)(H,40,48)(H,42,47)(H,43,45)/t25-,32-,33-/m0/s1
InChIKeyVPHCRYQAWFAKCE-OLFOKHSRSA-N
XLogP4.34
TPSA155.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.78
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[[(2S)-1-[[(3S)-1-anilino-5-methyl-1,2-dioxohexan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-phenylpyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[[(3S)-1-anilino-5-methyl-1,2-dioxohexan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-phenylpyridine-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(3S)-1-anilino-5-methyl-1,2-dioxohexan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-phenylpyridine-2-carboxamide (CID 162677072) is N-[(2S)-1-[[(2S)-1-[[(3S)-1-anilino-5-methyl-1,2-dioxohexan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-phenylpyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(3S)-1-anilino-5-methyl-1,2-dioxohexan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-phenylpyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(3S)-1-anilino-5-methyl-1,2-dioxohexan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-phenylpyridine-2-carboxamide is COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)c2cccc(-c3ccccc3)n2)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)Nc2ccccc2)cc1.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(3S)-1-anilino-5-methyl-1,2-dioxohexan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-phenylpyridine-2-carboxamide?
The InChIKey is VPHCRYQAWFAKCE-OLFOKHSRSA-N. The full InChI is InChI=1S/C38H41N5O6/c1-24(2)22-32(34(44)38(48)40-28-14-9-6-10-15-28)42-37(47)33(23-26-18-20-29(49-4)21-19-26)43-35(45)25(3)39-36(46)31-17-11-16-30(41-31)27-12-7-5-8-13-27/h5-21,24-25,32-33H,22-23H2,1-4H3,(H,39,46)(H,40,48)(H,42,47)(H,43,45)/t25-,32-,33-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-[[(3S)-1-anilino-5-methyl-1,2-dioxohexan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-phenylpyridine-2-carboxamide?
N-[(2S)-1-[[(2S)-1-[[(3S)-1-anilino-5-methyl-1,2-dioxohexan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-phenylpyridine-2-carboxamide has a molecular weight of 663.78 g/mol, XLogP of 4.34, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-[[(3S)-1-anilino-5-methyl-1,2-dioxohexan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-phenylpyridine-2-carboxamide is sourced from PubChem (CID 162677072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).