2-amino-5-[[4-[1-cyclopropyl-3-[1-[(8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-methyl-1-oxopropan-2-yl]oxycarbonyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carbonyl]oxymethoxy]-5-oxopentanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: 2-amino-5-[[4-[1-cyclopropyl-3-[1-[(8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-methyl-1-oxopropan-2-yl]oxycarbonyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carbonyl]oxymethoxy]-5-oxopentanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-amino-5-[[4-[1-cyclopropyl-3-[1-[(8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-methyl-1-oxopropan-2-yl]oxycarbonyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carbonyl]oxymethoxy]-5-oxopentanoic acid

2-amino-5-[[4-[1-cyclopropyl-3-[1-[(8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-methyl-1-oxopropan-2-yl]oxycarbonyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carbonyl]oxymethoxy]-5-oxopentanoic acid (PubChem CID 90395073) has the molecular formula C51H65FN4O14 and a molecular weight of 977.09 g/mol. Its IUPAC name is 2-amino-5-[[4-[1-cyclopropyl-3-[1-[(8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-methyl-1-oxopropan-2-yl]oxycarbonyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carbonyl]oxymethoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name	2-amino-5-[[4-[1-cyclopropyl-3-[1-[(8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-methyl-1-oxopropan-2-yl]oxycarbonyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carbonyl]oxymethoxy]-5-oxopentanoic acid
PubChem CID	90395073
Molecular Formula	C51H65FN4O14
Molecular Weight	977.09 g/mol
Exact Mass	976.45
IUPAC Name	2-amino-5-[[4-[1-cyclopropyl-3-[1-[(8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-methyl-1-oxopropan-2-yl]oxycarbonyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carbonyl]oxymethoxy]-5-oxopentanoic acid
SMILES	COc1c(N2CCN(C(=O)OCOC(=O)CCC(N)C(=O)O)C(C)C2)c(F)c(C)c2c(=O)c(C(=O)OC(C)(C)C(=O)[C@@]3(O)CC[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)C5C(O)C[C@@]43C)c(C)n(C3CC3)c12
InChI	InChI=1S/C51H65FN4O14/c1-25-23-54(19-20-55(25)47(65)69-24-68-35(59)14-13-33(53)44(61)62)41-39(52)26(2)36-40(43(41)67-8)56(29-10-11-29)27(3)37(42(36)60)45(63)70-48(4,5)46(64)51(66)18-16-32-31-12-9-28-21-30(57)15-17-49(28,6)38(31)34(58)22-50(32,51)7/h15,17,21,25,29,31-34,38,58,66H,9-14,16,18-20,22-24,53H2,1-8H3,(H,61,62)/t25?,31-,32-,33?,34?,38?,49-,50-,51-/m0/s1
InChIKey	FODASAJPVKFDNM-AHBLZVKASA-N
XLogP	4.96
TPSA	254.53 Å²
H-Bond Donors	4
H-Bond Acceptors	16
Rotatable Bonds	13
Heavy Atoms	70
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.09
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-amino-5-[[4-[1-cyclopropyl-3-[1-[(8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-methyl-1-oxopropan-2-yl]oxycarbonyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carbonyl]oxymethoxy]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[4-[1-cyclopropyl-3-[1-[(8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-methyl-1-oxopropan-2-yl]oxycarbonyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carbonyl]oxymethoxy]-5-oxopentanoic acid?

The IUPAC name of 2-amino-5-[[4-[1-cyclopropyl-3-[1-[(8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-methyl-1-oxopropan-2-yl]oxycarbonyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carbonyl]oxymethoxy]-5-oxopentanoic acid (CID 90395073) is 2-amino-5-[[4-[1-cyclopropyl-3-[1-[(8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-methyl-1-oxopropan-2-yl]oxycarbonyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carbonyl]oxymethoxy]-5-oxopentanoic acid.

What is the SMILES notation for 2-amino-5-[[4-[1-cyclopropyl-3-[1-[(8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-methyl-1-oxopropan-2-yl]oxycarbonyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carbonyl]oxymethoxy]-5-oxopentanoic acid?

The canonical SMILES for 2-amino-5-[[4-[1-cyclopropyl-3-[1-[(8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-methyl-1-oxopropan-2-yl]oxycarbonyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carbonyl]oxymethoxy]-5-oxopentanoic acid is COc1c(N2CCN(C(=O)OCOC(=O)CCC(N)C(=O)O)C(C)C2)c(F)c(C)c2c(=O)c(C(=O)OC(C)(C)C(=O)[C@@]3(O)CC[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)C5C(O)C[C@@]43C)c(C)n(C3CC3)c12.

What is the InChIKey of 2-amino-5-[[4-[1-cyclopropyl-3-[1-[(8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-methyl-1-oxopropan-2-yl]oxycarbonyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carbonyl]oxymethoxy]-5-oxopentanoic acid?

The InChIKey is FODASAJPVKFDNM-AHBLZVKASA-N. The full InChI is InChI=1S/C51H65FN4O14/c1-25-23-54(19-20-55(25)47(65)69-24-68-35(59)14-13-33(53)44(61)62)41-39(52)26(2)36-40(43(41)67-8)56(29-10-11-29)27(3)37(42(36)60)45(63)70-48(4,5)46(64)51(66)18-16-32-31-12-9-28-21-30(57)15-17-49(28,6)38(31)34(58)22-50(32,51)7/h15,17,21,25,29,31-34,38,58,66H,9-14,16,18-20,22-24,53H2,1-8H3,(H,61,62)/t25?,31-,32-,33?,34?,38?,49-,50-,51-/m0/s1.

What are the key properties of 2-amino-5-[[4-[1-cyclopropyl-3-[1-[(8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-methyl-1-oxopropan-2-yl]oxycarbonyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carbonyl]oxymethoxy]-5-oxopentanoic acid?

Where does this data come from?

All data for 2-amino-5-[[4-[1-cyclopropyl-3-[1-[(8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-methyl-1-oxopropan-2-yl]oxycarbonyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carbonyl]oxymethoxy]-5-oxopentanoic acid is sourced from PubChem (CID 90395073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).