(3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-[[2-(2-hydroxyethyl)-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;tert-butyl N-[(2S)-1-[(3S)-3-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-5-(2-hydroxyethyl)-5-methyl-4-oxo-2-propan-2-ylhept-6-enoic acid

C68H97Br2N11O13 — CID 160675979

About (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-[[2-(2-hydroxyethyl)-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;tert-butyl N-[(2S)-1-[(3S)-3-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-5-(2-hydroxyethyl)-5-methyl-4-oxo-2-propan-2-ylhept-6-enoic acid

(3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-[[2-(2-hydroxyethyl)-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;tert-butyl N-[(2S)-1-[(3S)-3-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-5-(2-hydroxyethyl)-5-methyl-4-oxo-2-propan-2-ylhept-6-enoic acid (PubChem CID 160675979) has the molecular formula C68H97Br2N11O13 and a molecular weight of 1436.40 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-[[2-(2-hydroxyethyl)-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;tert-butyl N-[(2S)-1-[(3S)-3-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-5-(2-hydroxyethyl)-5-methyl-4-oxo-2-propan-2-ylhept-6-enoic acid.

Molecular Properties

• Compound Name: (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-[[2-(2-hydroxyethyl)-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;tert-butyl N-[(2S)-1-[(3S)-3-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-5-(2-hydroxyethyl)-5-methyl-4-oxo-2-propan-2-ylhept-6-enoic acid
• PubChem CID: 160675979
• Molecular Formula: C68H97Br2N11O13
• Molecular Weight: 1436.40 g/mol
• Exact Mass: 1433.56
• IUPAC Name: (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-[[2-(2-hydroxyethyl)-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;tert-butyl N-[(2S)-1-[(3S)-3-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-5-(2-hydroxyethyl)-5-methyl-4-oxo-2-propan-2-ylhept-6-enoic acid
• SMILES: C=CC(C)(CCO)C(=O)C[C@H](C(=O)O)C(C)C.C=CC(C)(CCO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)N[C@H](C)c2ccc3ccc(Br)cc3n2)N1)C(C)C.C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](C(=O)N[C@H](C)c2ccc3ccc(Br)cc3n2)N1
• InChI: InChI=1S/C31H43BrN6O5.C24H32BrN5O4.C13H22O4/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;1-14(18-11-9-16-8-10-17(25)13-20(16)28-18)26-21(31)19-7-6-12-30(29-19)22(32)15(2)27-23(33)34-24(3,4)5;1-5-13(4,6-7-14)11(15)8-10(9(2)3)12(16)17/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);8-11,13-15,19,29H,6-7,12H2,1-5H3,(H,26,31)(H,27,33);5,9-10,14H,1,6-8H2,2-4H3,(H,16,17)/t19-,20+,24+,26+,31?;14-,15+,19+;10-,13?/m110/s1
• InChIKey: RNNMAVUPJXPIEG-RNHAEODYSA-N
• XLogP: 8.35
• TPSA: 340.02 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1436.40
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

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-[[(2S)-2-[[2-(2-hydroxyethyl)-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;tert-butyl N-[(2S)-1-[(3S)-3-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-5-(2-hydroxyethyl)-5-methyl-4-oxo-2-propan-2-ylhept-6-enoic acid?

The IUPAC name of (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-[[2-(2-hydroxyethyl)-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;tert-butyl N-[(2S)-1-[(3S)-3-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-5-(2-hydroxyethyl)-5-methyl-4-oxo-2-propan-2-ylhept-6-enoic acid (CID 160675979) is (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-[[2-(2-hydroxyethyl)-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;tert-butyl N-[(2S)-1-[(3S)-3-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-5-(2-hydroxyethyl)-5-methyl-4-oxo-2-propan-2-ylhept-6-enoic acid.

What is the SMILES notation for (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-[[2-(2-hydroxyethyl)-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;tert-butyl N-[(2S)-1-[(3S)-3-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-5-(2-hydroxyethyl)-5-methyl-4-oxo-2-propan-2-ylhept-6-enoic acid?

The canonical SMILES for (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-[[2-(2-hydroxyethyl)-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;tert-butyl N-[(2S)-1-[(3S)-3-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-5-(2-hydroxyethyl)-5-methyl-4-oxo-2-propan-2-ylhept-6-enoic acid is C=CC(C)(CCO)C(=O)C[C@H](C(=O)O)C(C)C.C=CC(C)(CCO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)N[C@H](C)c2ccc3ccc(Br)cc3n2)N1)C(C)C.C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](C(=O)N[C@H](C)c2ccc3ccc(Br)cc3n2)N1.

What is the InChIKey of (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-[[2-(2-hydroxyethyl)-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;tert-butyl N-[(2S)-1-[(3S)-3-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-5-(2-hydroxyethyl)-5-methyl-4-oxo-2-propan-2-ylhept-6-enoic acid?

The InChIKey is RNNMAVUPJXPIEG-RNHAEODYSA-N. The full InChI is InChI=1S/C31H43BrN6O5.C24H32BrN5O4.C13H22O4/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;1-14(18-11-9-16-8-10-17(25)13-20(16)28-18)26-21(31)19-7-6-12-30(29-19)22(32)15(2)27-23(33)34-24(3,4)5;1-5-13(4,6-7-14)11(15)8-10(9(2)3)12(16)17/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);8-11,13-15,19,29H,6-7,12H2,1-5H3,(H,26,31)(H,27,33);5,9-10,14H,1,6-8H2,2-4H3,(H,16,17)/t19-,20+,24+,26+,31?;14-,15+,19+;10-,13?/m110/s1.

What are the key properties of (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-[[2-(2-hydroxyethyl)-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;tert-butyl N-[(2S)-1-[(3S)-3-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-5-(2-hydroxyethyl)-5-methyl-4-oxo-2-propan-2-ylhept-6-enoic acid?

(3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-[[2-(2-hydroxyethyl)-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;tert-butyl N-[(2S)-1-[(3S)-3-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-5-(2-hydroxyethyl)-5-methyl-4-oxo-2-propan-2-ylhept-6-enoic acid has a molecular weight of 1436.40 g/mol, XLogP of 8.35, 25 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-[[2-(2-hydroxyethyl)-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;tert-butyl N-[(2S)-1-[(3S)-3-[[(1R)-1-(7-bromoquinolin-2-yl)ethyl]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-5-(2-hydroxyethyl)-5-methyl-4-oxo-2-propan-2-ylhept-6-enoic acid is sourced from PubChem (CID 160675979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).