methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate;hydrochloride

C33H45ClN4O7 — CID 11983521

IUPACmethyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate;hydrochloride
SMILESC=CCOc1ccc(C[C@H](NC(C)=O)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc2ccc(OCC=C)cc2)C(=O)OC)cc1.Cl
InChIInChI=1S/C33H44N4O7.ClH/c1-5-19-43-26-14-10-24(11-15-26)21-29(35-23(3)38)32(40)36-28(9-7-8-18-34)31(39)37-30(33(41)42-4)22-25-12-16-27(17-13-25)44-20-6-2;/h5-6,10-17,28-30H,1-2,7-9,18-22,34H2,3-4H3,(H,35,38)(H,36,40)(H,37,39);1H/t28-,29+,30+;/m1./s1
InChIKeyPOLCKTWSEMOJRF-MYMWKKEBSA-N
MW645.20 g/mol
LogP2.80
Rot. Bonds20

About methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate;hydrochloride

methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate;hydrochloride (PubChem CID 11983521) has the molecular formula C33H45ClN4O7 and a molecular weight of 645.20 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate;hydrochloride
PubChem CID11983521
Molecular FormulaC33H45ClN4O7
Molecular Weight645.20 g/mol
Exact Mass644.30
IUPAC Namemethyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate;hydrochloride
SMILESC=CCOc1ccc(C[C@H](NC(C)=O)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc2ccc(OCC=C)cc2)C(=O)OC)cc1.Cl
InChIInChI=1S/C33H44N4O7.ClH/c1-5-19-43-26-14-10-24(11-15-26)21-29(35-23(3)38)32(40)36-28(9-7-8-18-34)31(39)37-30(33(41)42-4)22-25-12-16-27(17-13-25)44-20-6-2;/h5-6,10-17,28-30H,1-2,7-9,18-22,34H2,3-4H3,(H,35,38)(H,36,40)(H,37,39);1H/t28-,29+,30+;/m1./s1
InChIKeyPOLCKTWSEMOJRF-MYMWKKEBSA-N
XLogP2.80
TPSA158.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.20
LogP ≤ 52.80
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'}

Analyze methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate;hydrochloride 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 methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate;hydrochloride (CID 11983521) is methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate;hydrochloride is C=CCOc1ccc(C[C@H](NC(C)=O)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc2ccc(OCC=C)cc2)C(=O)OC)cc1.Cl.
What is the InChIKey of methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate;hydrochloride?
The InChIKey is POLCKTWSEMOJRF-MYMWKKEBSA-N. The full InChI is InChI=1S/C33H44N4O7.ClH/c1-5-19-43-26-14-10-24(11-15-26)21-29(35-23(3)38)32(40)36-28(9-7-8-18-34)31(39)37-30(33(41)42-4)22-25-12-16-27(17-13-25)44-20-6-2;/h5-6,10-17,28-30H,1-2,7-9,18-22,34H2,3-4H3,(H,35,38)(H,36,40)(H,37,39);1H/t28-,29+,30+;/m1./s1.
What are the key properties of methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate;hydrochloride?
methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate;hydrochloride has a molecular weight of 645.20 g/mol, XLogP of 2.80, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate;hydrochloride is sourced from PubChem (CID 11983521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).