N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[2-(3-ethenyl-3-methyl-2-oxopyrrolidin-1-yl)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide

C31H41BrN6O4 — CID 126630276

IUPACN-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[2-(3-ethenyl-3-methyl-2-oxopyrrolidin-1-yl)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide
SMILESC=CC1(C)CCN(C(C(=O)N[C@@H](C)C(=O)N2CCCC(C(=O)N[C@H](C)c3ccc4ccc(Br)cc4n3)N2)C(C)C)C1=O
InChIInChI=1S/C31H41BrN6O4/c1-7-31(6)14-16-37(30(31)42)26(18(2)3)28(40)34-20(5)29(41)38-15-8-9-24(36-38)27(39)33-19(4)23-13-11-21-10-12-22(32)17-25(21)35-23/h7,10-13,17-20,24,26,36H,1,8-9,14-16H2,2-6H3,(H,33,39)(H,34,40)/t19-,20+,24?,26?,31?/m1/s1
InChIKeyMPQIRDXEMKXWSR-AWEVIXNVSA-N
MW641.61 g/mol
LogP3.62
Rot. Bonds9

About N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[2-(3-ethenyl-3-methyl-2-oxopyrrolidin-1-yl)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide

N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[2-(3-ethenyl-3-methyl-2-oxopyrrolidin-1-yl)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide (PubChem CID 126630276) has the molecular formula C31H41BrN6O4 and a molecular weight of 641.61 g/mol. Its IUPAC name is N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[2-(3-ethenyl-3-methyl-2-oxopyrrolidin-1-yl)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[2-(3-ethenyl-3-methyl-2-oxopyrrolidin-1-yl)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide
PubChem CID126630276
Molecular FormulaC31H41BrN6O4
Molecular Weight641.61 g/mol
Exact Mass640.24
IUPAC NameN-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[2-(3-ethenyl-3-methyl-2-oxopyrrolidin-1-yl)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide
SMILESC=CC1(C)CCN(C(C(=O)N[C@@H](C)C(=O)N2CCCC(C(=O)N[C@H](C)c3ccc4ccc(Br)cc4n3)N2)C(C)C)C1=O
InChIInChI=1S/C31H41BrN6O4/c1-7-31(6)14-16-37(30(31)42)26(18(2)3)28(40)34-20(5)29(41)38-15-8-9-24(36-38)27(39)33-19(4)23-13-11-21-10-12-22(32)17-25(21)35-23/h7,10-13,17-20,24,26,36H,1,8-9,14-16H2,2-6H3,(H,33,39)(H,34,40)/t19-,20+,24?,26?,31?/m1/s1
InChIKeyMPQIRDXEMKXWSR-AWEVIXNVSA-N
XLogP3.62
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.61
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[2-(3-ethenyl-3-methyl-2-oxopyrrolidin-1-yl)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide?
The IUPAC name of N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[2-(3-ethenyl-3-methyl-2-oxopyrrolidin-1-yl)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide (CID 126630276) is N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[2-(3-ethenyl-3-methyl-2-oxopyrrolidin-1-yl)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[2-(3-ethenyl-3-methyl-2-oxopyrrolidin-1-yl)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide?
The canonical SMILES for N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[2-(3-ethenyl-3-methyl-2-oxopyrrolidin-1-yl)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide is C=CC1(C)CCN(C(C(=O)N[C@@H](C)C(=O)N2CCCC(C(=O)N[C@H](C)c3ccc4ccc(Br)cc4n3)N2)C(C)C)C1=O.
What is the InChIKey of N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[2-(3-ethenyl-3-methyl-2-oxopyrrolidin-1-yl)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide?
The InChIKey is MPQIRDXEMKXWSR-AWEVIXNVSA-N. The full InChI is InChI=1S/C31H41BrN6O4/c1-7-31(6)14-16-37(30(31)42)26(18(2)3)28(40)34-20(5)29(41)38-15-8-9-24(36-38)27(39)33-19(4)23-13-11-21-10-12-22(32)17-25(21)35-23/h7,10-13,17-20,24,26,36H,1,8-9,14-16H2,2-6H3,(H,33,39)(H,34,40)/t19-,20+,24?,26?,31?/m1/s1.
What are the key properties of N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[2-(3-ethenyl-3-methyl-2-oxopyrrolidin-1-yl)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide?
N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[2-(3-ethenyl-3-methyl-2-oxopyrrolidin-1-yl)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide has a molecular weight of 641.61 g/mol, XLogP of 3.62, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[2-(3-ethenyl-3-methyl-2-oxopyrrolidin-1-yl)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide is sourced from PubChem (CID 126630276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).