(3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[2-[[2-(2-hydroxyethyl)-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide

C31H43BrN6O5 — CID 138507279

About (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[2-[[2-(2-hydroxyethyl)-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide

(3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[2-[[2-(2-hydroxyethyl)-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide (PubChem CID 138507279) has the molecular formula C31H43BrN6O5 and a molecular weight of 659.63 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[2-[[2-(2-hydroxyethyl)-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[2-[[2-(2-hydroxyethyl)-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide
• PubChem CID: 138507279
• Molecular Formula: C31H43BrN6O5
• Molecular Weight: 659.63 g/mol
• Exact Mass: 658.25
• IUPAC Name: (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[2-[[2-(2-hydroxyethyl)-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide
• SMILES: C=CC(C)(CCO)C(=O)NC(C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)N[C@H](C)c2ccc3ccc(Br)cc3n2)N1)C(C)C
• InChI: InChI=1S/C31H43BrN6O5/c1-7-31(6,14-16-39)30(43)36-26(18(2)3)28(41)34-20(5)29(42)38-15-8-9-24(37-38)27(40)33-19(4)23-13-11-21-10-12-22(32)17-25(21)35-23/h7,10-13,17-20,24,26,37,39H,1,8-9,14-16H2,2-6H3,(H,33,40)(H,34,41)(H,36,43)/t19-,20+,24+,26?,31?/m1/s1
• InChIKey: VQQJDOCQUKXRBB-MQJQMFSSSA-N
• XLogP: 2.89
• TPSA: 152.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.63
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[2-[[2-(2-hydroxyethyl)-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide?

The IUPAC name of (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[2-[[2-(2-hydroxyethyl)-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide (CID 138507279) is (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[2-[[2-(2-hydroxyethyl)-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide.

What is the SMILES notation for (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[2-[[2-(2-hydroxyethyl)-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide?

The canonical SMILES for (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[2-[[2-(2-hydroxyethyl)-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide is C=CC(C)(CCO)C(=O)NC(C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)N[C@H](C)c2ccc3ccc(Br)cc3n2)N1)C(C)C.

What is the InChIKey of (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[2-[[2-(2-hydroxyethyl)-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide?

The InChIKey is VQQJDOCQUKXRBB-MQJQMFSSSA-N. The full InChI is InChI=1S/C31H43BrN6O5/c1-7-31(6,14-16-39)30(43)36-26(18(2)3)28(41)34-20(5)29(42)38-15-8-9-24(37-38)27(40)33-19(4)23-13-11-21-10-12-22(32)17-25(21)35-23/h7,10-13,17-20,24,26,37,39H,1,8-9,14-16H2,2-6H3,(H,33,40)(H,34,41)(H,36,43)/t19-,20+,24+,26?,31?/m1/s1.

What are the key properties of (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[2-[[2-(2-hydroxyethyl)-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide?

(3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[2-[[2-(2-hydroxyethyl)-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide has a molecular weight of 659.63 g/mol, XLogP of 2.89, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[2-[[2-(2-hydroxyethyl)-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide is sourced from PubChem (CID 138507279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).