(3S,9Z,12S,15S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxylic acid

C45H63N7O9S2 — CID 89233905

About (3S,9Z,12S,15S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxylic acid

(3S,9Z,12S,15S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxylic acid (PubChem CID 89233905) has the molecular formula C45H63N7O9S2 and a molecular weight of 910.17 g/mol. Its IUPAC name is (3S,9Z,12S,15S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxylic acid.

Molecular Properties

• Compound Name: (3S,9Z,12S,15S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxylic acid
• PubChem CID: 89233905
• Molecular Formula: C45H63N7O9S2
• Molecular Weight: 910.17 g/mol
• Exact Mass: 909.41
• IUPAC Name: (3S,9Z,12S,15S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxylic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@H](C(=O)O)C/C=C\CCCCC[C@H](NC(=O)NC5(CS(=O)(=O)C(C)(C)C)CCCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C45H63N7O9S2/c1-28(2)46-43-50-36(26-62-43)35-24-38(31-19-18-29(60-6)22-34(31)47-35)61-30-23-37-39(53)48-33(41(55)56)17-13-10-8-7-9-12-16-32(40(54)52(37)25-30)49-42(57)51-45(20-14-11-15-21-45)27-63(58,59)44(3,4)5/h10,13,18-19,22,24,26,28,30,32-33,37H,7-9,11-12,14-17,20-21,23,25,27H2,1-6H3,(H,46,50)(H,48,53)(H,55,56)(H2,49,51,57)/b13-10-/t30-,32+,33+,37+/m1/s1
• InChIKey: SKWUYMYZQDMXNF-DJGANOQZSA-N
• XLogP: 6.60
• TPSA: 218.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.17
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,9Z,12S,15S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxylic acid?

The IUPAC name of (3S,9Z,12S,15S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxylic acid (CID 89233905) is (3S,9Z,12S,15S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxylic acid.

What is the SMILES notation for (3S,9Z,12S,15S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxylic acid?

The canonical SMILES for (3S,9Z,12S,15S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxylic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@H](C(=O)O)C/C=C\CCCCC[C@H](NC(=O)NC5(CS(=O)(=O)C(C)(C)C)CCCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of (3S,9Z,12S,15S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxylic acid?

The InChIKey is SKWUYMYZQDMXNF-DJGANOQZSA-N. The full InChI is InChI=1S/C45H63N7O9S2/c1-28(2)46-43-50-36(26-62-43)35-24-38(31-19-18-29(60-6)22-34(31)47-35)61-30-23-37-39(53)48-33(41(55)56)17-13-10-8-7-9-12-16-32(40(54)52(37)25-30)49-42(57)51-45(20-14-11-15-21-45)27-63(58,59)44(3,4)5/h10,13,18-19,22,24,26,28,30,32-33,37H,7-9,11-12,14-17,20-21,23,25,27H2,1-6H3,(H,46,50)(H,48,53)(H,55,56)(H2,49,51,57)/b13-10-/t30-,32+,33+,37+/m1/s1.

What are the key properties of (3S,9Z,12S,15S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxylic acid?

(3S,9Z,12S,15S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxylic acid has a molecular weight of 910.17 g/mol, XLogP of 6.60, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9Z,12S,15S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxylic acid is sourced from PubChem (CID 89233905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).