methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoate

C30H38FN3O7S — CID 66846969

IUPACmethyl (2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoate
SMILESC=CCOc1ccc(C[C@H](NS(=O)(=O)c2ccc(F)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC=C)C(=O)OC)cc1
InChIInChI=1S/C30H38FN3O7S/c1-6-8-25(30(37)40-5)32-28(35)26(18-20(3)4)33-29(36)27(19-21-9-13-23(14-10-21)41-17-7-2)34-42(38,39)24-15-11-22(31)12-16-24/h6-7,9-16,20,25-27,34H,1-2,8,17-19H2,3-5H3,(H,32,35)(H,33,36)/t25-,26-,27-/m0/s1
InChIKeyVCBWKZQHAKXVEP-QKDODKLFSA-N
MW603.71 g/mol
LogP3.04
Rot. Bonds17

About methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoate

methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoate (PubChem CID 66846969) has the molecular formula C30H38FN3O7S and a molecular weight of 603.71 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoate
PubChem CID66846969
Molecular FormulaC30H38FN3O7S
Molecular Weight603.71 g/mol
Exact Mass603.24
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoate
SMILESC=CCOc1ccc(C[C@H](NS(=O)(=O)c2ccc(F)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC=C)C(=O)OC)cc1
InChIInChI=1S/C30H38FN3O7S/c1-6-8-25(30(37)40-5)32-28(35)26(18-20(3)4)33-29(36)27(19-21-9-13-23(14-10-21)41-17-7-2)34-42(38,39)24-15-11-22(31)12-16-24/h6-7,9-16,20,25-27,34H,1-2,8,17-19H2,3-5H3,(H,32,35)(H,33,36)/t25-,26-,27-/m0/s1
InChIKeyVCBWKZQHAKXVEP-QKDODKLFSA-N
XLogP3.04
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.71
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoate 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

methyl (2R,5S)-5-[[(2S)-2-[(4-fluorophenyl)sulfonylmethyl]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-7-methyl-4-oxo-2-prop-2-enyloctanoate
CID 58115114
methyl (2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate
CID 155749289
2-[[2-[[2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoic acid
CID 155436628
hydron;methyl (2S)-2-[[(2S)-2-amino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate;chloride
CID 66847088
methyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]pentanoate
CID 90105650
methyl (2R)-2-[[(2R)-2-[[(2R)-3-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 159904050
2-[(4-fluorophenyl)sulfonylamino]-N-(1-methoxypropan-2-yl)-3-phenylpropanamide
CID 43871290
methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]-4-methylpentanoate
CID 65480621
methyl 2-[(4-phenylphenyl)sulfonylamino]pent-4-enoate
CID 23508264
methyl 2-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoate
CID 43404938
methyl 2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 78516433
(2S)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 30167333

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoate (CID 66846969) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoate is C=CCOc1ccc(C[C@H](NS(=O)(=O)c2ccc(F)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC=C)C(=O)OC)cc1.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoate?
The InChIKey is VCBWKZQHAKXVEP-QKDODKLFSA-N. The full InChI is InChI=1S/C30H38FN3O7S/c1-6-8-25(30(37)40-5)32-28(35)26(18-20(3)4)33-29(36)27(19-21-9-13-23(14-10-21)41-17-7-2)34-42(38,39)24-15-11-22(31)12-16-24/h6-7,9-16,20,25-27,34H,1-2,8,17-19H2,3-5H3,(H,32,35)(H,33,36)/t25-,26-,27-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoate?
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoate has a molecular weight of 603.71 g/mol, XLogP of 3.04, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoate is sourced from PubChem (CID 66846969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).