N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-3-methyldiazinane-3-carboxamide;1-ethenyl-4-oxocyclohexane-1-carboxylic acid;(2R,11S,14S,18E)-2,5,11-trimethyl-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-cyclohexane]-1',4,10,13,16-pentone

C68H89BrN10O13 — CID 161031121

About N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-3-methyldiazinane-3-carboxamide;1-ethenyl-4-oxocyclohexane-1-carboxylic acid;(2R,11S,14S,18E)-2,5,11-trimethyl-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-cyclohexane]-1',4,10,13,16-pentone

N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-3-methyldiazinane-3-carboxamide;1-ethenyl-4-oxocyclohexane-1-carboxylic acid;(2R,11S,14S,18E)-2,5,11-trimethyl-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-cyclohexane]-1',4,10,13,16-pentone (PubChem CID 161031121) has the molecular formula C68H89BrN10O13 and a molecular weight of 1334.42 g/mol. Its IUPAC name is N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-3-methyldiazinane-3-carboxamide;1-ethenyl-4-oxocyclohexane-1-carboxylic acid;(2R,11S,14S,18E)-2,5,11-trimethyl-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-cyclohexane]-1',4,10,13,16-pentone.

Molecular Properties

• Compound Name: N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-3-methyldiazinane-3-carboxamide;1-ethenyl-4-oxocyclohexane-1-carboxylic acid;(2R,11S,14S,18E)-2,5,11-trimethyl-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-cyclohexane]-1',4,10,13,16-pentone
• PubChem CID: 161031121
• Molecular Formula: C68H89BrN10O13
• Molecular Weight: 1334.42 g/mol
• Exact Mass: 1332.58
• IUPAC Name: N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-3-methyldiazinane-3-carboxamide;1-ethenyl-4-oxocyclohexane-1-carboxylic acid;(2R,11S,14S,18E)-2,5,11-trimethyl-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-cyclohexane]-1',4,10,13,16-pentone
• SMILES: C=CC1(C(=O)O)CCC(=O)CC1.CC(C)[C@@H]1OC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)C3(C)CCCN(N3)C(=O)[C@H](C)NC1=O)CCC(=O)CC2.CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N1CCCC(C)(C(=O)N[C@H](C)c2ccc3ccc(Br)cc3n2)N1
• InChI: InChI=1S/C34H43N5O6.C25H34BrN5O4.C9H12O3/c1-20(2)28-29(41)35-22(4)30(42)39-18-6-14-33(5,38-39)31(43)36-21(3)26-10-9-24-8-7-23(19-27(24)37-26)11-15-34(32(44)45-28)16-12-25(40)13-17-34;1-14(2)21(32)22(33)27-16(4)23(34)31-12-6-11-25(5,30-31)24(35)28-15(3)19-10-8-17-7-9-18(26)13-20(17)29-19;1-2-9(8(11)12)5-3-7(10)4-6-9/h7-11,15,19-22,28,38H,6,12-14,16-18H2,1-5H3,(H,35,41)(H,36,43);7-10,13-16,21,30,32H,6,11-12H2,1-5H3,(H,27,33)(H,28,35);2H,1,3-6H2,(H,11,12)/b15-11+;;/t21-,22+,28+,33?;15-,16+,21+,25?;/m11./s1
• InChIKey: TZPZLMRAIRXWOS-LFFDAQFJSA-N
• XLogP: 7.49
• TPSA: 324.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1334.42
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	8
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 N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-3-methyldiazinane-3-carboxamide;1-ethenyl-4-oxocyclohexane-1-carboxylic acid;(2R,11S,14S,18E)-2,5,11-trimethyl-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-cyclohexane]-1',4,10,13,16-pentone?

The IUPAC name of N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-3-methyldiazinane-3-carboxamide;1-ethenyl-4-oxocyclohexane-1-carboxylic acid;(2R,11S,14S,18E)-2,5,11-trimethyl-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-cyclohexane]-1',4,10,13,16-pentone (CID 161031121) is N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-3-methyldiazinane-3-carboxamide;1-ethenyl-4-oxocyclohexane-1-carboxylic acid;(2R,11S,14S,18E)-2,5,11-trimethyl-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-cyclohexane]-1',4,10,13,16-pentone.

What is the SMILES notation for N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-3-methyldiazinane-3-carboxamide;1-ethenyl-4-oxocyclohexane-1-carboxylic acid;(2R,11S,14S,18E)-2,5,11-trimethyl-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-cyclohexane]-1',4,10,13,16-pentone?

The canonical SMILES for N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-3-methyldiazinane-3-carboxamide;1-ethenyl-4-oxocyclohexane-1-carboxylic acid;(2R,11S,14S,18E)-2,5,11-trimethyl-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-cyclohexane]-1',4,10,13,16-pentone is C=CC1(C(=O)O)CCC(=O)CC1.CC(C)[C@@H]1OC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)C3(C)CCCN(N3)C(=O)[C@H](C)NC1=O)CCC(=O)CC2.CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N1CCCC(C)(C(=O)N[C@H](C)c2ccc3ccc(Br)cc3n2)N1.

What is the InChIKey of N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-3-methyldiazinane-3-carboxamide;1-ethenyl-4-oxocyclohexane-1-carboxylic acid;(2R,11S,14S,18E)-2,5,11-trimethyl-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-cyclohexane]-1',4,10,13,16-pentone?

The InChIKey is TZPZLMRAIRXWOS-LFFDAQFJSA-N. The full InChI is InChI=1S/C34H43N5O6.C25H34BrN5O4.C9H12O3/c1-20(2)28-29(41)35-22(4)30(42)39-18-6-14-33(5,38-39)31(43)36-21(3)26-10-9-24-8-7-23(19-27(24)37-26)11-15-34(32(44)45-28)16-12-25(40)13-17-34;1-14(2)21(32)22(33)27-16(4)23(34)31-12-6-11-25(5,30-31)24(35)28-15(3)19-10-8-17-7-9-18(26)13-20(17)29-19;1-2-9(8(11)12)5-3-7(10)4-6-9/h7-11,15,19-22,28,38H,6,12-14,16-18H2,1-5H3,(H,35,41)(H,36,43);7-10,13-16,21,30,32H,6,11-12H2,1-5H3,(H,27,33)(H,28,35);2H,1,3-6H2,(H,11,12)/b15-11+;;/t21-,22+,28+,33?;15-,16+,21+,25?;/m11./s1.

What are the key properties of N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-3-methyldiazinane-3-carboxamide;1-ethenyl-4-oxocyclohexane-1-carboxylic acid;(2R,11S,14S,18E)-2,5,11-trimethyl-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-cyclohexane]-1',4,10,13,16-pentone?

N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-3-methyldiazinane-3-carboxamide;1-ethenyl-4-oxocyclohexane-1-carboxylic acid;(2R,11S,14S,18E)-2,5,11-trimethyl-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-cyclohexane]-1',4,10,13,16-pentone has a molecular weight of 1334.42 g/mol, XLogP of 7.49, 10 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(7-bromoquinolin-2-yl)ethyl]-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-3-methyldiazinane-3-carboxamide;1-ethenyl-4-oxocyclohexane-1-carboxylic acid;(2R,11S,14S,18E)-2,5,11-trimethyl-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-cyclohexane]-1',4,10,13,16-pentone is sourced from PubChem (CID 161031121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).