(1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)ethyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

About (1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)ethyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)ethyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 11228464) has the molecular formula C50H62N8O9S2 and a molecular weight of 983.23 g/mol. Its IUPAC name is (1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)ethyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

Compound Name	(1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)ethyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
PubChem CID	11228464
Molecular Formula	C50H62N8O9S2
Molecular Weight	983.23 g/mol
Exact Mass	982.41
IUPAC Name	(1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)ethyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILES	COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5/C=C\CCCCC[C@H](NC(=O)N[C@H](CN5Cc6ccccc6S5(=O)=O)C5CCCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
InChI	InChI=1S/C50H62N8O9S2/c1-30(2)51-49-55-41(29-68-49)39-24-43(36-21-20-34(66-3)22-38(36)52-39)67-35-23-42-45(59)56-50(47(61)62)25-33(50)17-10-5-4-6-11-18-37(46(60)58(42)27-35)53-48(63)54-40(31-14-8-7-9-15-31)28-57-26-32-16-12-13-19-44(32)69(57,64)65/h10,12-13,16-17,19-22,24,29-31,33,35,37,40,42H,4-9,11,14-15,18,23,25-28H2,1-3H3,(H,51,55)(H,56,59)(H,61,62)(H2,53,54,63)/b17-10-/t33?,35-,37+,40-,42+,50-/m1/s1
InChIKey	YNFOUIIOJGQPOO-IQFAKRNCSA-N
XLogP	6.84
TPSA	221.49 Å²
H-Bond Donors	5
H-Bond Acceptors	12
Rotatable Bonds	12
Heavy Atoms	69
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.23
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)ethyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)ethyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 11228464) is (1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)ethyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)ethyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)ethyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5/C=C\CCCCC[C@H](NC(=O)N[C@H](CN5Cc6ccccc6S5(=O)=O)C5CCCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of (1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)ethyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is YNFOUIIOJGQPOO-IQFAKRNCSA-N. The full InChI is InChI=1S/C50H62N8O9S2/c1-30(2)51-49-55-41(29-68-49)39-24-43(36-21-20-34(66-3)22-38(36)52-39)67-35-23-42-45(59)56-50(47(61)62)25-33(50)17-10-5-4-6-11-18-37(46(60)58(42)27-35)53-48(63)54-40(31-14-8-7-9-15-31)28-57-26-32-16-12-13-19-44(32)69(57,64)65/h10,12-13,16-17,19-22,24,29-31,33,35,37,40,42H,4-9,11,14-15,18,23,25-28H2,1-3H3,(H,51,55)(H,56,59)(H,61,62)(H2,53,54,63)/b17-10-/t33?,35-,37+,40-,42+,50-/m1/s1.

What are the key properties of (1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)ethyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

Where does this data come from?

All data for (1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)ethyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 11228464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).