N-[(2S)-1-[[(2S)-4-[[(8S,11S)-8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide

C43H54N6O6 — CID 10462787

About N-[(2S)-1-[[(2S)-4-[[(8S,11S)-8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide

N-[(2S)-1-[[(2S)-4-[[(8S,11S)-8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide (PubChem CID 10462787) has the molecular formula C43H54N6O6 and a molecular weight of 750.94 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-4-[[(8S,11S)-8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-4-[[(8S,11S)-8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
• PubChem CID: 10462787
• Molecular Formula: C43H54N6O6
• Molecular Weight: 750.94 g/mol
• Exact Mass: 750.41
• IUPAC Name: N-[(2S)-1-[[(2S)-4-[[(8S,11S)-8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
• SMILES: CCC(C)[C@@H]1NC(=O)[C@@H](NCC(O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccc3ccccc3n2)C(C)C)Cc2ccc(cc2)OCCCNC1=O
• InChI: InChI=1S/C43H54N6O6/c1-5-28(4)39-42(53)44-22-11-23-55-32-19-16-30(17-20-32)25-36(41(52)49-39)45-26-37(50)35(24-29-12-7-6-8-13-29)47-43(54)38(27(2)3)48-40(51)34-21-18-31-14-9-10-15-33(31)46-34/h6-10,12-21,27-28,35-39,45,50H,5,11,22-26H2,1-4H3,(H,44,53)(H,47,54)(H,48,51)(H,49,52)/t28?,35-,36-,37?,38-,39-/m0/s1
• InChIKey: PRDAIONOCJACSU-HCABUFSYSA-N
• XLogP: 3.71
• TPSA: 170.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.94
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-4-[[(8S,11S)-8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S)-4-[[(8S,11S)-8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide (CID 10462787) is N-[(2S)-1-[[(2S)-4-[[(8S,11S)-8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-4-[[(8S,11S)-8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-4-[[(8S,11S)-8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide is CCC(C)[C@@H]1NC(=O)[C@@H](NCC(O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccc3ccccc3n2)C(C)C)Cc2ccc(cc2)OCCCNC1=O.

What is the InChIKey of N-[(2S)-1-[[(2S)-4-[[(8S,11S)-8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide?

The InChIKey is PRDAIONOCJACSU-HCABUFSYSA-N. The full InChI is InChI=1S/C43H54N6O6/c1-5-28(4)39-42(53)44-22-11-23-55-32-19-16-30(17-20-32)25-36(41(52)49-39)45-26-37(50)35(24-29-12-7-6-8-13-29)47-43(54)38(27(2)3)48-40(51)34-21-18-31-14-9-10-15-33(31)46-34/h6-10,12-21,27-28,35-39,45,50H,5,11,22-26H2,1-4H3,(H,44,53)(H,47,54)(H,48,51)(H,49,52)/t28?,35-,36-,37?,38-,39-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-4-[[(8S,11S)-8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide?

N-[(2S)-1-[[(2S)-4-[[(8S,11S)-8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide has a molecular weight of 750.94 g/mol, XLogP of 3.71, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-4-[[(8S,11S)-8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide is sourced from PubChem (CID 10462787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).