(8S)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-(3,3-diphenylpropanoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

C32H32N4O4 — CID 16681844

IUPAC(8S)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-(3,3-diphenylpropanoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
SMILESC/C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)CC(c2ccccc2)c2ccccc2)C3)c1
InChIInChI=1S/C32H32N4O4/c1-2-10-29(37)34-25-16-9-15-24(17-25)27-19-32(40-35-27)20-28(31(33)39)36(21-32)30(38)18-26(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h2-17,26,28H,18-21H2,1H3,(H2,33,39)(H,34,37)/b10-2-/t28-,32?/m0/s1
InChIKeyRCCHDBDENYQPNM-JSLCVZFWSA-N
MW536.63 g/mol
LogP4.37
Rot. Bonds8

About (8S)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-(3,3-diphenylpropanoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

(8S)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-(3,3-diphenylpropanoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (PubChem CID 16681844) has the molecular formula C32H32N4O4 and a molecular weight of 536.63 g/mol. Its IUPAC name is (8S)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-(3,3-diphenylpropanoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

Molecular Properties

Compound Name(8S)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-(3,3-diphenylpropanoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
PubChem CID16681844
Molecular FormulaC32H32N4O4
Molecular Weight536.63 g/mol
Exact Mass536.24
IUPAC Name(8S)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-(3,3-diphenylpropanoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
SMILESC/C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)CC(c2ccccc2)c2ccccc2)C3)c1
InChIInChI=1S/C32H32N4O4/c1-2-10-29(37)34-25-16-9-15-24(17-25)27-19-32(40-35-27)20-28(31(33)39)36(21-32)30(38)18-26(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h2-17,26,28H,18-21H2,1H3,(H2,33,39)(H,34,37)/b10-2-/t28-,32?/m0/s1
InChIKeyRCCHDBDENYQPNM-JSLCVZFWSA-N
XLogP4.37
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-(3,3-diphenylpropanoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The IUPAC name of (8S)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-(3,3-diphenylpropanoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (CID 16681844) is (8S)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-(3,3-diphenylpropanoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.
What is the SMILES notation for (8S)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-(3,3-diphenylpropanoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The canonical SMILES for (8S)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-(3,3-diphenylpropanoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is C/C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)CC(c2ccccc2)c2ccccc2)C3)c1.
What is the InChIKey of (8S)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-(3,3-diphenylpropanoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The InChIKey is RCCHDBDENYQPNM-JSLCVZFWSA-N. The full InChI is InChI=1S/C32H32N4O4/c1-2-10-29(37)34-25-16-9-15-24(17-25)27-19-32(40-35-27)20-28(31(33)39)36(21-32)30(38)18-26(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h2-17,26,28H,18-21H2,1H3,(H2,33,39)(H,34,37)/b10-2-/t28-,32?/m0/s1.
What are the key properties of (8S)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-(3,3-diphenylpropanoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
(8S)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-(3,3-diphenylpropanoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide has a molecular weight of 536.63 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-(3,3-diphenylpropanoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is sourced from PubChem (CID 16681844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).