(2S,3R)-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide

C30H37N3O4 — CID 69065864

IUPAC(2S,3R)-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide
SMILESC=CC[C@H](C(N)=O)[C@@H](CC1CC1)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O
InChIInChI=1S/C30H37N3O4/c1-2-9-25(28(31)34)26(19-21-15-16-21)29(35)32-27-14-6-7-17-33(30(27)36)20-22-10-8-13-24(18-22)37-23-11-4-3-5-12-23/h2-5,8,10-13,18,21,25-27H,1,6-7,9,14-17,19-20H2,(H2,31,34)(H,32,35)/t25-,26+,27-/m0/s1
InChIKeySMPNNINFTKAFKQ-VJGNERBWSA-N
MW503.64 g/mol
LogP4.57
Rot. Bonds12

About (2S,3R)-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide

(2S,3R)-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide (PubChem CID 69065864) has the molecular formula C30H37N3O4 and a molecular weight of 503.64 g/mol. Its IUPAC name is (2S,3R)-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide.

Molecular Properties

Compound Name(2S,3R)-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide
PubChem CID69065864
Molecular FormulaC30H37N3O4
Molecular Weight503.64 g/mol
Exact Mass503.28
IUPAC Name(2S,3R)-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide
SMILESC=CC[C@H](C(N)=O)[C@@H](CC1CC1)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O
InChIInChI=1S/C30H37N3O4/c1-2-9-25(28(31)34)26(19-21-15-16-21)29(35)32-27-14-6-7-17-33(30(27)36)20-22-10-8-13-24(18-22)37-23-11-4-3-5-12-23/h2-5,8,10-13,18,21,25-27H,1,6-7,9,14-17,19-20H2,(H2,31,34)(H,32,35)/t25-,26+,27-/m0/s1
InChIKeySMPNNINFTKAFKQ-VJGNERBWSA-N
XLogP4.57
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.64
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide?
The IUPAC name of (2S,3R)-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide (CID 69065864) is (2S,3R)-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide.
What is the SMILES notation for (2S,3R)-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide?
The canonical SMILES for (2S,3R)-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide is C=CC[C@H](C(N)=O)[C@@H](CC1CC1)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O.
What is the InChIKey of (2S,3R)-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide?
The InChIKey is SMPNNINFTKAFKQ-VJGNERBWSA-N. The full InChI is InChI=1S/C30H37N3O4/c1-2-9-25(28(31)34)26(19-21-15-16-21)29(35)32-27-14-6-7-17-33(30(27)36)20-22-10-8-13-24(18-22)37-23-11-4-3-5-12-23/h2-5,8,10-13,18,21,25-27H,1,6-7,9,14-17,19-20H2,(H2,31,34)(H,32,35)/t25-,26+,27-/m0/s1.
What are the key properties of (2S,3R)-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide?
(2S,3R)-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide has a molecular weight of 503.64 g/mol, XLogP of 4.57, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide is sourced from PubChem (CID 69065864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).