methyl (2S)-2-[[(2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate;hydrochloride

C34H40ClN3O6 — CID 11983500

IUPACmethyl (2S)-2-[[(2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate;hydrochloride
SMILESC=CCOc1ccc(C[C@H](NC(=O)[C@H](CCCCN)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC)cc1.Cl
InChIInChI=1S/C34H39N3O6.ClH/c1-3-20-42-24-17-15-23(16-18-24)21-31(33(39)41-2)36-32(38)30(14-8-9-19-35)37-34(40)43-22-29-27-12-6-4-10-25(27)26-11-5-7-13-28(26)29;/h3-7,10-13,15-18,29-31H,1,8-9,14,19-22,35H2,2H3,(H,36,38)(H,37,40);1H/t30-,31-;/m0./s1
InChIKeyANUVMHIEKXXFAB-PNXDLZEOSA-N
MW622.16 g/mol
LogP4.91
Rot. Bonds15

About methyl (2S)-2-[[(2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate;hydrochloride

methyl (2S)-2-[[(2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate;hydrochloride (PubChem CID 11983500) has the molecular formula C34H40ClN3O6 and a molecular weight of 622.16 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate;hydrochloride
PubChem CID11983500
Molecular FormulaC34H40ClN3O6
Molecular Weight622.16 g/mol
Exact Mass621.26
IUPAC Namemethyl (2S)-2-[[(2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate;hydrochloride
SMILESC=CCOc1ccc(C[C@H](NC(=O)[C@H](CCCCN)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC)cc1.Cl
InChIInChI=1S/C34H39N3O6.ClH/c1-3-20-42-24-17-15-23(16-18-24)21-31(33(39)41-2)36-32(38)30(14-8-9-19-35)37-34(40)43-22-29-27-12-6-4-10-25(27)26-11-5-7-13-28(26)29;/h3-7,10-13,15-18,29-31H,1,8-9,14,19-22,35H2,2H3,(H,36,38)(H,37,40);1H/t30-,31-;/m0./s1
InChIKeyANUVMHIEKXXFAB-PNXDLZEOSA-N
XLogP4.91
TPSA128.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.16
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]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

Related Compounds

diaminomethylidene-[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(2S)-1-methoxy-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]amino]-5-oxopentyl]azanium chloride
CID 140532342
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
methyl 2-[[(2R)-2-[(1-methyl-9H-fluoren-9-yl)methoxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate
CID 143260006
prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propanoate
CID 102532078
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoic acid;hydrochloride
CID 68625164
6-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
CID 10974792
[4-[(4-methylphenyl)methoxy]phenyl]methyl (2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 51341767
9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-[4-(aminomethyl)anilino]-1-oxohexan-2-yl]carbamate
CID 86610151
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate
CID 10569941
methyl (2S)-3-(2-ethenyl-4-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 118347432
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87445918

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-[[(2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate;hydrochloride (CID 11983500) is methyl (2S)-2-[[(2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-[[(2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-[[(2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate;hydrochloride is C=CCOc1ccc(C[C@H](NC(=O)[C@H](CCCCN)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC)cc1.Cl.
What is the InChIKey of methyl (2S)-2-[[(2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate;hydrochloride?
The InChIKey is ANUVMHIEKXXFAB-PNXDLZEOSA-N. The full InChI is InChI=1S/C34H39N3O6.ClH/c1-3-20-42-24-17-15-23(16-18-24)21-31(33(39)41-2)36-32(38)30(14-8-9-19-35)37-34(40)43-22-29-27-12-6-4-10-25(27)26-11-5-7-13-28(26)29;/h3-7,10-13,15-18,29-31H,1,8-9,14,19-22,35H2,2H3,(H,36,38)(H,37,40);1H/t30-,31-;/m0./s1.
What are the key properties of methyl (2S)-2-[[(2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate;hydrochloride?
methyl (2S)-2-[[(2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate;hydrochloride has a molecular weight of 622.16 g/mol, XLogP of 4.91, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate;hydrochloride is sourced from PubChem (CID 11983500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).