7-[4-[[4-[[4-amino-2-[[2-[[(2S)-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-5-(2-methylpropoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C49H68FN9O12 — CID 162723615

IUPAC7-[4-[[4-[[4-amino-2-[[2-[[(2S)-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-5-(2-methylpropoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCc4ccc(NC(=O)C(CCN)NC(=O)C(NC(=O)[C@H](CCC(=O)OCC(C)C)NC(=O)CCCC(=O)N(C)C)C(C)C)cc4)CC3)cc21
InChIInChI=1S/C49H68FN9O12/c1-8-57-26-34(48(67)68)44(63)33-24-35(50)39(25-38(33)57)58-20-22-59(23-21-58)49(69)71-28-31-12-14-32(15-13-31)52-45(64)37(18-19-51)54-47(66)43(30(4)5)55-46(65)36(16-17-42(62)70-27-29(2)3)53-40(60)10-9-11-41(61)56(6)7/h12-15,24-26,29-30,36-37,43H,8-11,16-23,27-28,51H2,1-7H3,(H,52,64)(H,53,60)(H,54,66)(H,55,65)(H,67,68)/t36-,37?,43?/m0/s1
InChIKeySFDIKHUFHIRYBS-KNGGHTCOSA-N
MW994.13 g/mol
LogP2.95
Rot. Bonds24

About 7-[4-[[4-[[4-amino-2-[[2-[[(2S)-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-5-(2-methylpropoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[[4-[[4-amino-2-[[2-[[(2S)-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-5-(2-methylpropoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 162723615) has the molecular formula C49H68FN9O12 and a molecular weight of 994.13 g/mol. Its IUPAC name is 7-[4-[[4-[[4-amino-2-[[2-[[(2S)-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-5-(2-methylpropoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[4-[[4-[[4-amino-2-[[2-[[(2S)-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-5-(2-methylpropoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID162723615
Molecular FormulaC49H68FN9O12
Molecular Weight994.13 g/mol
Exact Mass993.50
IUPAC Name7-[4-[[4-[[4-amino-2-[[2-[[(2S)-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-5-(2-methylpropoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCc4ccc(NC(=O)C(CCN)NC(=O)C(NC(=O)[C@H](CCC(=O)OCC(C)C)NC(=O)CCCC(=O)N(C)C)C(C)C)cc4)CC3)cc21
InChIInChI=1S/C49H68FN9O12/c1-8-57-26-34(48(67)68)44(63)33-24-35(50)39(25-38(33)57)58-20-22-59(23-21-58)49(69)71-28-31-12-14-32(15-13-31)52-45(64)37(18-19-51)54-47(66)43(30(4)5)55-46(65)36(16-17-42(62)70-27-29(2)3)53-40(60)10-9-11-41(61)56(6)7/h12-15,24-26,29-30,36-37,43H,8-11,16-23,27-28,51H2,1-7H3,(H,52,64)(H,53,60)(H,54,66)(H,55,65)(H,67,68)/t36-,37?,43?/m0/s1
InChIKeySFDIKHUFHIRYBS-KNGGHTCOSA-N
XLogP2.95
TPSA281.11 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.13
LogP ≤ 52.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 7-[4-[[4-[[4-amino-2-[[2-[[(2S)-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-5-(2-methylpropoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

7-[4-[[4-[[(2S)-3-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-5-(2-methylpropoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 166964183
7-[4-[[4-[[(2S)-3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-5-(2-methylpropoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 166964162
7-[4-[[4-[[(2S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-5-(2-methylpropoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 166964081
7-[4-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 162714581
[5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]anilino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]-methyl-methylideneazanium
CID 162714582
7-[4-[[4-[[(2S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[2-[[5-(dimethylamino)-5-oxopentanoyl]amino]acetyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 162723601
1-ethyl-6-fluoro-7-[4-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 118173304
1-ethyl-6-fluoro-7-[4-[[4-[[(2S)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 144870746
7-[4-[[4-[[6-(carbamoylamino)-2-methylhexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 123153441
7-[4-[[4-[[(2R,5S)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118184108
7-[4-[[4-[[(2S)-6-amino-2-[[1-(ethylcarbamoyl)cyclobutanecarbonyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118184150
1-ethyl-6-fluoro-7-[4-[[4-[[(2R)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 118184472

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-[[4-amino-2-[[2-[[(2S)-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-5-(2-methylpropoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[4-[[4-[[4-amino-2-[[2-[[(2S)-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-5-(2-methylpropoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 162723615) is 7-[4-[[4-[[4-amino-2-[[2-[[(2S)-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-5-(2-methylpropoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[4-[[4-[[4-amino-2-[[2-[[(2S)-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-5-(2-methylpropoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[4-[[4-[[4-amino-2-[[2-[[(2S)-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-5-(2-methylpropoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCc4ccc(NC(=O)C(CCN)NC(=O)C(NC(=O)[C@H](CCC(=O)OCC(C)C)NC(=O)CCCC(=O)N(C)C)C(C)C)cc4)CC3)cc21.
What is the InChIKey of 7-[4-[[4-[[4-amino-2-[[2-[[(2S)-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-5-(2-methylpropoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is SFDIKHUFHIRYBS-KNGGHTCOSA-N. The full InChI is InChI=1S/C49H68FN9O12/c1-8-57-26-34(48(67)68)44(63)33-24-35(50)39(25-38(33)57)58-20-22-59(23-21-58)49(69)71-28-31-12-14-32(15-13-31)52-45(64)37(18-19-51)54-47(66)43(30(4)5)55-46(65)36(16-17-42(62)70-27-29(2)3)53-40(60)10-9-11-41(61)56(6)7/h12-15,24-26,29-30,36-37,43H,8-11,16-23,27-28,51H2,1-7H3,(H,52,64)(H,53,60)(H,54,66)(H,55,65)(H,67,68)/t36-,37?,43?/m0/s1.
What are the key properties of 7-[4-[[4-[[4-amino-2-[[2-[[(2S)-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-5-(2-methylpropoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
7-[4-[[4-[[4-amino-2-[[2-[[(2S)-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-5-(2-methylpropoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 994.13 g/mol, XLogP of 2.95, 24 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[4-[[4-amino-2-[[2-[[(2S)-2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-5-(2-methylpropoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 162723615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).