methyl (3S)-3-[[(E)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoyl]amino]hex-5-enoate

C32H46N4O8 — CID 89363070

IUPACmethyl (3S)-3-[[(E)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoyl]amino]hex-5-enoate
SMILESC=CCOc1ccc(C[C@H](NC(C)=O)C(=O)N/C(=C/CCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC=C)CC(=O)OC)cc1
InChIInChI=1S/C32H46N4O8/c1-8-12-24(21-28(38)42-7)35-29(39)26(13-10-11-18-33-31(41)44-32(4,5)6)36-30(40)27(34-22(3)37)20-23-14-16-25(17-15-23)43-19-9-2/h8-9,13-17,24,27H,1-2,10-12,18-21H2,3-7H3,(H,33,41)(H,34,37)(H,35,39)(H,36,40)/b26-13+/t24-,27-/m0/s1
InChIKeyWAHMYUZGHRZKOR-VJNUPVECSA-N
MW614.74 g/mol
LogP3.23
Rot. Bonds18

About methyl (3S)-3-[[(E)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoyl]amino]hex-5-enoate

methyl (3S)-3-[[(E)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoyl]amino]hex-5-enoate (PubChem CID 89363070) has the molecular formula C32H46N4O8 and a molecular weight of 614.74 g/mol. Its IUPAC name is methyl (3S)-3-[[(E)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoyl]amino]hex-5-enoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[(E)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoyl]amino]hex-5-enoate
PubChem CID89363070
Molecular FormulaC32H46N4O8
Molecular Weight614.74 g/mol
Exact Mass614.33
IUPAC Namemethyl (3S)-3-[[(E)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoyl]amino]hex-5-enoate
SMILESC=CCOc1ccc(C[C@H](NC(C)=O)C(=O)N/C(=C/CCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC=C)CC(=O)OC)cc1
InChIInChI=1S/C32H46N4O8/c1-8-12-24(21-28(38)42-7)35-29(39)26(13-10-11-18-33-31(41)44-32(4,5)6)36-30(40)27(34-22(3)37)20-23-14-16-25(17-15-23)43-19-9-2/h8-9,13-17,24,27H,1-2,10-12,18-21H2,3-7H3,(H,33,41)(H,34,37)(H,35,39)(H,36,40)/b26-13+/t24-,27-/m0/s1
InChIKeyWAHMYUZGHRZKOR-VJNUPVECSA-N
XLogP3.23
TPSA161.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.74
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (3S)-3-[[(E)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoyl]amino]hex-5-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 (3S)-3-[[(E)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-(diaminomethylideneamino)hex-2-enoyl]amino]hex-5-enoate
CID 89363019
methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoyl]amino]pent-4-enoate
CID 58780233
(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]butanoic acid
CID 66847200
[(5R,8S)-8-acetamido-5-[[(2S)-1-formyloxypent-4-en-2-yl]carbamoyl]-7-oxo-9-(4-prop-2-enoxyphenyl)nonyl]azanium
CID 58560159
methyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]pentanoate
CID 90105650
tert-butyl N-[1-[methoxy(methyl)amino]-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamate
CID 134396974
tert-butyl N-[2-[(4-prop-2-enoxyphenyl)methylamino]ethyl]carbamate
CID 103740145
2-[[2-[[2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoic acid
CID 155436628
methyl (2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate
CID 155749289
methyl 2-[[(2S)-3-(4-but-2-ynoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 118263479
(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 171776922
methyl (2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]propanoate
CID 15850730

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[(E)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoyl]amino]hex-5-enoate?
The IUPAC name of methyl (3S)-3-[[(E)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoyl]amino]hex-5-enoate (CID 89363070) is methyl (3S)-3-[[(E)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoyl]amino]hex-5-enoate.
What is the SMILES notation for methyl (3S)-3-[[(E)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoyl]amino]hex-5-enoate?
The canonical SMILES for methyl (3S)-3-[[(E)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoyl]amino]hex-5-enoate is C=CCOc1ccc(C[C@H](NC(C)=O)C(=O)N/C(=C/CCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC=C)CC(=O)OC)cc1.
What is the InChIKey of methyl (3S)-3-[[(E)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoyl]amino]hex-5-enoate?
The InChIKey is WAHMYUZGHRZKOR-VJNUPVECSA-N. The full InChI is InChI=1S/C32H46N4O8/c1-8-12-24(21-28(38)42-7)35-29(39)26(13-10-11-18-33-31(41)44-32(4,5)6)36-30(40)27(34-22(3)37)20-23-14-16-25(17-15-23)43-19-9-2/h8-9,13-17,24,27H,1-2,10-12,18-21H2,3-7H3,(H,33,41)(H,34,37)(H,35,39)(H,36,40)/b26-13+/t24-,27-/m0/s1.
What are the key properties of methyl (3S)-3-[[(E)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoyl]amino]hex-5-enoate?
methyl (3S)-3-[[(E)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoyl]amino]hex-5-enoate has a molecular weight of 614.74 g/mol, XLogP of 3.23, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[(E)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoyl]amino]hex-5-enoate is sourced from PubChem (CID 89363070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).