benzyl N-[(2R)-1-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamate;7-[4-[[4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2R)-2-(phenylmethoxycarbonylamino)-3-trimethylsilylpropanoyl]amino]hexyl]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C73H96FN11O16Si2 — CID 161271621

IUPACbenzyl N-[(2R)-1-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamate;7-[4-[[4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2R)-2-(phenylmethoxycarbonylamino)-3-trimethylsilylpropanoyl]amino]hexyl]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(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](C[Si](C)(C)C)NC(=O)OCc5ccccc5)cc4)CC3)cc21.C[Si](C)(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(CO)cc1
InChIInChI=1S/C45H56FN7O10Si.C28H40N4O6Si/c1-5-51-25-33(42(57)58)40(55)32-23-34(46)38(24-37(32)51)52-18-20-53(21-19-52)45(61)63-27-31-15-13-29(14-16-31)22-39(54)35(12-9-17-48-43(47)59)49-41(56)36(28-64(2,3)4)50-44(60)62-26-30-10-7-6-8-11-30;1-39(2,3)19-24(32-28(37)38-18-22-8-5-4-6-9-22)26(35)31-23(10-7-15-30-27(29)36)25(34)16-20-11-13-21(17-33)14-12-20/h6-8,10-11,13-16,23-25,35-36H,5,9,12,17-22,26-28H2,1-4H3,(H,49,56)(H,50,60)(H,57,58)(H3,47,48,59);4-6,8-9,11-14,23-24,33H,7,10,15-19H2,1-3H3,(H,31,35)(H,32,37)(H3,29,30,36)/t35-,36-;23-,24-/m00/s1
InChIKeyVDWXIGNOWWCCGL-FURJUYNLSA-N
MW1458.80 g/mol
LogP7.85
Rot. Bonds34

About benzyl N-[(2R)-1-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamate;7-[4-[[4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2R)-2-(phenylmethoxycarbonylamino)-3-trimethylsilylpropanoyl]amino]hexyl]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

benzyl N-[(2R)-1-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamate;7-[4-[[4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2R)-2-(phenylmethoxycarbonylamino)-3-trimethylsilylpropanoyl]amino]hexyl]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 161271621) has the molecular formula C73H96FN11O16Si2 and a molecular weight of 1458.80 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamate;7-[4-[[4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2R)-2-(phenylmethoxycarbonylamino)-3-trimethylsilylpropanoyl]amino]hexyl]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamate;7-[4-[[4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2R)-2-(phenylmethoxycarbonylamino)-3-trimethylsilylpropanoyl]amino]hexyl]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID161271621
Molecular FormulaC73H96FN11O16Si2
Molecular Weight1458.80 g/mol
Exact Mass1457.66
IUPAC Namebenzyl N-[(2R)-1-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamate;7-[4-[[4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2R)-2-(phenylmethoxycarbonylamino)-3-trimethylsilylpropanoyl]amino]hexyl]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(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](C[Si](C)(C)C)NC(=O)OCc5ccccc5)cc4)CC3)cc21.C[Si](C)(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(CO)cc1
InChIInChI=1S/C45H56FN7O10Si.C28H40N4O6Si/c1-5-51-25-33(42(57)58)40(55)32-23-34(46)38(24-37(32)51)52-18-20-53(21-19-52)45(61)63-27-31-15-13-29(14-16-31)22-39(54)35(12-9-17-48-43(47)59)49-41(56)36(28-64(2,3)4)50-44(60)62-26-30-10-7-6-8-11-30;1-39(2,3)19-24(32-28(37)38-18-22-8-5-4-6-9-22)26(35)31-23(10-7-15-30-27(29)36)25(34)16-20-11-13-21(17-33)14-12-20/h6-8,10-11,13-16,23-25,35-36H,5,9,12,17-22,26-28H2,1-4H3,(H,49,56)(H,50,60)(H,57,58)(H3,47,48,59);4-6,8-9,11-14,23-24,33H,7,10,15-19H2,1-3H3,(H,31,35)(H,32,37)(H3,29,30,36)/t35-,36-;23-,24-/m00/s1
InChIKeyVDWXIGNOWWCCGL-FURJUYNLSA-N
XLogP7.85
TPSA391.55 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds34
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001458.80
LogP ≤ 57.85
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze benzyl N-[(2R)-1-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamate;7-[4-[[4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2R)-2-(phenylmethoxycarbonylamino)-3-trimethylsilylpropanoyl]amino]hexyl]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-(3-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118184118
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-[[6-amino-2-[[2-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 122553894
7-[4-[[4-[[(2R,5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(3R,6R)-1-[4-(hydroxymethyl)phenyl]-3,6,7-trimethyloctane-2,5-dione
CID 160686999
7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[4-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]triazol-1-yl]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118173320
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
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
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-[2-[5-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3,4-oxadiazol-2-yl]propanoylamino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 118184462
7-[4-[[4-[[6-amino-2-[amino-[(Z)-2-amino-4-phenyl-3-(phenylmethoxycarbonylamino)but-1-enyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 144870768
1-ethyl-6-fluoro-4-oxo-7-[4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 86276134
7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-4,4,4-trifluoro-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-2-carboxylic acid
CID 118184415

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamate;7-[4-[[4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2R)-2-(phenylmethoxycarbonylamino)-3-trimethylsilylpropanoyl]amino]hexyl]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of benzyl N-[(2R)-1-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamate;7-[4-[[4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2R)-2-(phenylmethoxycarbonylamino)-3-trimethylsilylpropanoyl]amino]hexyl]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 161271621) is benzyl N-[(2R)-1-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamate;7-[4-[[4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2R)-2-(phenylmethoxycarbonylamino)-3-trimethylsilylpropanoyl]amino]hexyl]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for benzyl N-[(2R)-1-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamate;7-[4-[[4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2R)-2-(phenylmethoxycarbonylamino)-3-trimethylsilylpropanoyl]amino]hexyl]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for benzyl N-[(2R)-1-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamate;7-[4-[[4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2R)-2-(phenylmethoxycarbonylamino)-3-trimethylsilylpropanoyl]amino]hexyl]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(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](C[Si](C)(C)C)NC(=O)OCc5ccccc5)cc4)CC3)cc21.C[Si](C)(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(CO)cc1.
What is the InChIKey of benzyl N-[(2R)-1-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamate;7-[4-[[4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2R)-2-(phenylmethoxycarbonylamino)-3-trimethylsilylpropanoyl]amino]hexyl]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is VDWXIGNOWWCCGL-FURJUYNLSA-N. The full InChI is InChI=1S/C45H56FN7O10Si.C28H40N4O6Si/c1-5-51-25-33(42(57)58)40(55)32-23-34(46)38(24-37(32)51)52-18-20-53(21-19-52)45(61)63-27-31-15-13-29(14-16-31)22-39(54)35(12-9-17-48-43(47)59)49-41(56)36(28-64(2,3)4)50-44(60)62-26-30-10-7-6-8-11-30;1-39(2,3)19-24(32-28(37)38-18-22-8-5-4-6-9-22)26(35)31-23(10-7-15-30-27(29)36)25(34)16-20-11-13-21(17-33)14-12-20/h6-8,10-11,13-16,23-25,35-36H,5,9,12,17-22,26-28H2,1-4H3,(H,49,56)(H,50,60)(H,57,58)(H3,47,48,59);4-6,8-9,11-14,23-24,33H,7,10,15-19H2,1-3H3,(H,31,35)(H,32,37)(H3,29,30,36)/t35-,36-;23-,24-/m00/s1.
What are the key properties of benzyl N-[(2R)-1-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamate;7-[4-[[4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2R)-2-(phenylmethoxycarbonylamino)-3-trimethylsilylpropanoyl]amino]hexyl]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
benzyl N-[(2R)-1-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamate;7-[4-[[4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2R)-2-(phenylmethoxycarbonylamino)-3-trimethylsilylpropanoyl]amino]hexyl]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1458.80 g/mol, XLogP of 7.85, 34 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]amino]-1-oxo-3-trimethylsilylpropan-2-yl]carbamate;7-[4-[[4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2R)-2-(phenylmethoxycarbonylamino)-3-trimethylsilylpropanoyl]amino]hexyl]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 161271621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).