[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-7-[[iodo(methyl)sulfinamoyl]amino]-1,2-dioxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamate

C27H35FIN5O5S — CID 142267740

IUPAC[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-7-[[iodo(methyl)sulfinamoyl]amino]-1,2-dioxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamate
SMILESCN(I)S(=O)NCCCC[C@H](NC(=O)OCC1(Cc2ccc(F)cc2)CCC1)C(=O)C(=O)NCc1cccnc1
InChIInChI=1S/C27H35FIN5O5S/c1-34(29)40(38)32-15-3-2-7-23(24(35)25(36)31-18-21-6-4-14-30-17-21)33-26(37)39-19-27(12-5-13-27)16-20-8-10-22(28)11-9-20/h4,6,8-11,14,17,23,32H,2-3,5,7,12-13,15-16,18-19H2,1H3,(H,31,36)(H,33,37)/t23-,40?/m0/s1
InChIKeyTVIWKYCSZWOQTI-RVSAPWAISA-N
MW687.58 g/mol
LogP3.53
Rot. Bonds16

About [1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-7-[[iodo(methyl)sulfinamoyl]amino]-1,2-dioxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamate

[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-7-[[iodo(methyl)sulfinamoyl]amino]-1,2-dioxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamate (PubChem CID 142267740) has the molecular formula C27H35FIN5O5S and a molecular weight of 687.58 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-7-[[iodo(methyl)sulfinamoyl]amino]-1,2-dioxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamate.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-7-[[iodo(methyl)sulfinamoyl]amino]-1,2-dioxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamate
PubChem CID142267740
Molecular FormulaC27H35FIN5O5S
Molecular Weight687.58 g/mol
Exact Mass687.14
IUPAC Name[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-7-[[iodo(methyl)sulfinamoyl]amino]-1,2-dioxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamate
SMILESCN(I)S(=O)NCCCC[C@H](NC(=O)OCC1(Cc2ccc(F)cc2)CCC1)C(=O)C(=O)NCc1cccnc1
InChIInChI=1S/C27H35FIN5O5S/c1-34(29)40(38)32-15-3-2-7-23(24(35)25(36)31-18-21-6-4-14-30-17-21)33-26(37)39-19-27(12-5-13-27)16-20-8-10-22(28)11-9-20/h4,6,8-11,14,17,23,32H,2-3,5,7,12-13,15-16,18-19H2,1H3,(H,31,36)(H,33,37)/t23-,40?/m0/s1
InChIKeyTVIWKYCSZWOQTI-RVSAPWAISA-N
XLogP3.53
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.58
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze [1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-7-[[iodo(methyl)sulfinamoyl]amino]-1,2-dioxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-7-[[iodo(methyl)sulfinamoyl]amino]-1,2-dioxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamate?
The IUPAC name of [1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-7-[[iodo(methyl)sulfinamoyl]amino]-1,2-dioxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamate (CID 142267740) is [1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-7-[[iodo(methyl)sulfinamoyl]amino]-1,2-dioxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamate.
What is the SMILES notation for [1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-7-[[iodo(methyl)sulfinamoyl]amino]-1,2-dioxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamate?
The canonical SMILES for [1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-7-[[iodo(methyl)sulfinamoyl]amino]-1,2-dioxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamate is CN(I)S(=O)NCCCC[C@H](NC(=O)OCC1(Cc2ccc(F)cc2)CCC1)C(=O)C(=O)NCc1cccnc1.
What is the InChIKey of [1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-7-[[iodo(methyl)sulfinamoyl]amino]-1,2-dioxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamate?
The InChIKey is TVIWKYCSZWOQTI-RVSAPWAISA-N. The full InChI is InChI=1S/C27H35FIN5O5S/c1-34(29)40(38)32-15-3-2-7-23(24(35)25(36)31-18-21-6-4-14-30-17-21)33-26(37)39-19-27(12-5-13-27)16-20-8-10-22(28)11-9-20/h4,6,8-11,14,17,23,32H,2-3,5,7,12-13,15-16,18-19H2,1H3,(H,31,36)(H,33,37)/t23-,40?/m0/s1.
What are the key properties of [1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-7-[[iodo(methyl)sulfinamoyl]amino]-1,2-dioxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamate?
[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-7-[[iodo(methyl)sulfinamoyl]amino]-1,2-dioxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamate has a molecular weight of 687.58 g/mol, XLogP of 3.53, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-7-[[iodo(methyl)sulfinamoyl]amino]-1,2-dioxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamate is sourced from PubChem (CID 142267740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).