3-[(2S,7S)-4-(2,2-diphenylethyl)-7-[[[(E)-3-(4-iodophenyl)prop-2-enoyl]amino]methyl]-3-oxo-1,4-diazepan-2-yl]propanamide

C32H35IN4O3 — CID 89148398

IUPAC3-[(2S,7S)-4-(2,2-diphenylethyl)-7-[[[(E)-3-(4-iodophenyl)prop-2-enoyl]amino]methyl]-3-oxo-1,4-diazepan-2-yl]propanamide
SMILESNC(=O)CC[C@@H]1N[C@H](CNC(=O)/C=C/c2ccc(I)cc2)CCN(CC(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C32H35IN4O3/c33-26-14-11-23(12-15-26)13-18-31(39)35-21-27-19-20-37(32(40)29(36-27)16-17-30(34)38)22-28(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-15,18,27-29,36H,16-17,19-22H2,(H2,34,38)(H,35,39)/b18-13+/t27-,29-/m0/s1
InChIKeyWMVXXONGJOFLMT-PXPNINDPSA-N
MW650.56 g/mol
LogP4.08
Rot. Bonds11

About 3-[(2S,7S)-4-(2,2-diphenylethyl)-7-[[[(E)-3-(4-iodophenyl)prop-2-enoyl]amino]methyl]-3-oxo-1,4-diazepan-2-yl]propanamide

3-[(2S,7S)-4-(2,2-diphenylethyl)-7-[[[(E)-3-(4-iodophenyl)prop-2-enoyl]amino]methyl]-3-oxo-1,4-diazepan-2-yl]propanamide (PubChem CID 89148398) has the molecular formula C32H35IN4O3 and a molecular weight of 650.56 g/mol. Its IUPAC name is 3-[(2S,7S)-4-(2,2-diphenylethyl)-7-[[[(E)-3-(4-iodophenyl)prop-2-enoyl]amino]methyl]-3-oxo-1,4-diazepan-2-yl]propanamide.

Molecular Properties

Compound Name3-[(2S,7S)-4-(2,2-diphenylethyl)-7-[[[(E)-3-(4-iodophenyl)prop-2-enoyl]amino]methyl]-3-oxo-1,4-diazepan-2-yl]propanamide
PubChem CID89148398
Molecular FormulaC32H35IN4O3
Molecular Weight650.56 g/mol
Exact Mass650.18
IUPAC Name3-[(2S,7S)-4-(2,2-diphenylethyl)-7-[[[(E)-3-(4-iodophenyl)prop-2-enoyl]amino]methyl]-3-oxo-1,4-diazepan-2-yl]propanamide
SMILESNC(=O)CC[C@@H]1N[C@H](CNC(=O)/C=C/c2ccc(I)cc2)CCN(CC(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C32H35IN4O3/c33-26-14-11-23(12-15-26)13-18-31(39)35-21-27-19-20-37(32(40)29(36-27)16-17-30(34)38)22-28(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-15,18,27-29,36H,16-17,19-22H2,(H2,34,38)(H,35,39)/b18-13+/t27-,29-/m0/s1
InChIKeyWMVXXONGJOFLMT-PXPNINDPSA-N
XLogP4.08
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.56
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,7S)-4-(2,2-diphenylethyl)-7-[[[(E)-3-(4-iodophenyl)prop-2-enoyl]amino]methyl]-3-oxo-1,4-diazepan-2-yl]propanamide?
The IUPAC name of 3-[(2S,7S)-4-(2,2-diphenylethyl)-7-[[[(E)-3-(4-iodophenyl)prop-2-enoyl]amino]methyl]-3-oxo-1,4-diazepan-2-yl]propanamide (CID 89148398) is 3-[(2S,7S)-4-(2,2-diphenylethyl)-7-[[[(E)-3-(4-iodophenyl)prop-2-enoyl]amino]methyl]-3-oxo-1,4-diazepan-2-yl]propanamide.
What is the SMILES notation for 3-[(2S,7S)-4-(2,2-diphenylethyl)-7-[[[(E)-3-(4-iodophenyl)prop-2-enoyl]amino]methyl]-3-oxo-1,4-diazepan-2-yl]propanamide?
The canonical SMILES for 3-[(2S,7S)-4-(2,2-diphenylethyl)-7-[[[(E)-3-(4-iodophenyl)prop-2-enoyl]amino]methyl]-3-oxo-1,4-diazepan-2-yl]propanamide is NC(=O)CC[C@@H]1N[C@H](CNC(=O)/C=C/c2ccc(I)cc2)CCN(CC(c2ccccc2)c2ccccc2)C1=O.
What is the InChIKey of 3-[(2S,7S)-4-(2,2-diphenylethyl)-7-[[[(E)-3-(4-iodophenyl)prop-2-enoyl]amino]methyl]-3-oxo-1,4-diazepan-2-yl]propanamide?
The InChIKey is WMVXXONGJOFLMT-PXPNINDPSA-N. The full InChI is InChI=1S/C32H35IN4O3/c33-26-14-11-23(12-15-26)13-18-31(39)35-21-27-19-20-37(32(40)29(36-27)16-17-30(34)38)22-28(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-15,18,27-29,36H,16-17,19-22H2,(H2,34,38)(H,35,39)/b18-13+/t27-,29-/m0/s1.
What are the key properties of 3-[(2S,7S)-4-(2,2-diphenylethyl)-7-[[[(E)-3-(4-iodophenyl)prop-2-enoyl]amino]methyl]-3-oxo-1,4-diazepan-2-yl]propanamide?
3-[(2S,7S)-4-(2,2-diphenylethyl)-7-[[[(E)-3-(4-iodophenyl)prop-2-enoyl]amino]methyl]-3-oxo-1,4-diazepan-2-yl]propanamide has a molecular weight of 650.56 g/mol, XLogP of 4.08, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,7S)-4-(2,2-diphenylethyl)-7-[[[(E)-3-(4-iodophenyl)prop-2-enoyl]amino]methyl]-3-oxo-1,4-diazepan-2-yl]propanamide is sourced from PubChem (CID 89148398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).