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]decanamide

C36H52N4O6 — CID 162655840

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]decanamide
SMILESCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)Nc1ccccc1
InChIInChI=1S/C36H52N4O6/c1-6-7-8-9-10-11-15-18-32(41)37-26(4)34(43)40-31(24-27-19-21-29(46-5)22-20-27)35(44)39-30(23-25(2)3)33(42)36(45)38-28-16-13-12-14-17-28/h12-14,16-17,19-22,25-26,30-31H,6-11,15,18,23-24H2,1-5H3,(H,37,41)(H,38,45)(H,39,44)(H,40,43)/t26-,30-,31-/m0/s1
InChIKeyUFQOWOHYHHRCRV-JOYXZSCHSA-N
MW636.83 g/mol
LogP5.11
Rot. Bonds21

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]decanamide

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]decanamide (PubChem CID 162655840) has the molecular formula C36H52N4O6 and a molecular weight of 636.83 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]decanamide.

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]decanamide
PubChem CID162655840
Molecular FormulaC36H52N4O6
Molecular Weight636.83 g/mol
Exact Mass636.39
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]decanamide
SMILESCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)Nc1ccccc1
InChIInChI=1S/C36H52N4O6/c1-6-7-8-9-10-11-15-18-32(41)37-26(4)34(43)40-31(24-27-19-21-29(46-5)22-20-27)35(44)39-30(23-25(2)3)33(42)36(45)38-28-16-13-12-14-17-28/h12-14,16-17,19-22,25-26,30-31H,6-11,15,18,23-24H2,1-5H3,(H,37,41)(H,38,45)(H,39,44)(H,40,43)/t26-,30-,31-/m0/s1
InChIKeyUFQOWOHYHHRCRV-JOYXZSCHSA-N
XLogP5.11
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.83
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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]decanamide?
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]decanamide (CID 162655840) 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]decanamide.
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]decanamide?
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]decanamide is CCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)Nc1ccccc1.
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]decanamide?
The InChIKey is UFQOWOHYHHRCRV-JOYXZSCHSA-N. The full InChI is InChI=1S/C36H52N4O6/c1-6-7-8-9-10-11-15-18-32(41)37-26(4)34(43)40-31(24-27-19-21-29(46-5)22-20-27)35(44)39-30(23-25(2)3)33(42)36(45)38-28-16-13-12-14-17-28/h12-14,16-17,19-22,25-26,30-31H,6-11,15,18,23-24H2,1-5H3,(H,37,41)(H,38,45)(H,39,44)(H,40,43)/t26-,30-,31-/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]decanamide?
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]decanamide has a molecular weight of 636.83 g/mol, XLogP of 5.11, 21 rotatable bonds, 4 hydrogen bond donors, and 6 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]decanamide is sourced from PubChem (CID 162655840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).