(3R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one

C21H31N3O3 — CID 95551845

IUPAC(3R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(=O)c1[nH]c(C)c(C(=O)N2CCC(=O)N(CC3CC3)[C@H](C(C)C)C2)c1C
InChIInChI=1S/C21H31N3O3/c1-12(2)17-11-23(9-8-18(26)24(17)10-16-6-7-16)21(27)19-13(3)20(15(5)25)22-14(19)4/h12,16-17,22H,6-11H2,1-5H3/t17-/m0/s1
InChIKeyLMENDSLSMKACBV-KRWDZBQOSA-N
MW373.50 g/mol
LogP2.94
Rot. Bonds5

About (3R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one

(3R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 95551845) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is (3R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID95551845
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name(3R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(=O)c1[nH]c(C)c(C(=O)N2CCC(=O)N(CC3CC3)[C@H](C(C)C)C2)c1C
InChIInChI=1S/C21H31N3O3/c1-12(2)17-11-23(9-8-18(26)24(17)10-16-6-7-16)21(27)19-13(3)20(15(5)25)22-14(19)4/h12,16-17,22H,6-11H2,1-5H3/t17-/m0/s1
InChIKeyLMENDSLSMKACBV-KRWDZBQOSA-N
XLogP2.94
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of (3R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one (CID 95551845) is (3R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for (3R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for (3R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one is CC(=O)c1[nH]c(C)c(C(=O)N2CCC(=O)N(CC3CC3)[C@H](C(C)C)C2)c1C.
What is the InChIKey of (3R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is LMENDSLSMKACBV-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-12(2)17-11-23(9-8-18(26)24(17)10-16-6-7-16)21(27)19-13(3)20(15(5)25)22-14(19)4/h12,16-17,22H,6-11H2,1-5H3/t17-/m0/s1.
What are the key properties of (3R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one?
(3R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 373.50 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 95551845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).