methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phenanthren-9-ylphenyl)propanoyl]amino]-6-aminohexanoyl]amino]pent-4-enoate;hydrochloride

C37H43ClN4O5 — CID 11983535

IUPACmethyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phenanthren-9-ylphenyl)propanoyl]amino]-6-aminohexanoyl]amino]pent-4-enoate;hydrochloride
SMILESC=CC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(-c2cc3ccccc3c3ccccc23)cc1)NC(C)=O)C(=O)OC.Cl
InChIInChI=1S/C37H42N4O5.ClH/c1-4-11-33(37(45)46-3)41-35(43)32(16-9-10-21-38)40-36(44)34(39-24(2)42)22-25-17-19-26(20-18-25)31-23-27-12-5-6-13-28(27)29-14-7-8-15-30(29)31;/h4-8,12-15,17-20,23,32-34H,1,9-11,16,21-22,38H2,2-3H3,(H,39,42)(H,40,44)(H,41,43);1H/t32-,33-,34-;/m0./s1
InChIKeyOFXGHEPUCHNLIM-QWBWAIGJSA-N
MW659.23 g/mol
LogP4.98
Rot. Bonds15

About methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phenanthren-9-ylphenyl)propanoyl]amino]-6-aminohexanoyl]amino]pent-4-enoate;hydrochloride

methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phenanthren-9-ylphenyl)propanoyl]amino]-6-aminohexanoyl]amino]pent-4-enoate;hydrochloride (PubChem CID 11983535) has the molecular formula C37H43ClN4O5 and a molecular weight of 659.23 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phenanthren-9-ylphenyl)propanoyl]amino]-6-aminohexanoyl]amino]pent-4-enoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phenanthren-9-ylphenyl)propanoyl]amino]-6-aminohexanoyl]amino]pent-4-enoate;hydrochloride
PubChem CID11983535
Molecular FormulaC37H43ClN4O5
Molecular Weight659.23 g/mol
Exact Mass658.29
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phenanthren-9-ylphenyl)propanoyl]amino]-6-aminohexanoyl]amino]pent-4-enoate;hydrochloride
SMILESC=CC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(-c2cc3ccccc3c3ccccc23)cc1)NC(C)=O)C(=O)OC.Cl
InChIInChI=1S/C37H42N4O5.ClH/c1-4-11-33(37(45)46-3)41-35(43)32(16-9-10-21-38)40-36(44)34(39-24(2)42)22-25-17-19-26(20-18-25)31-23-27-12-5-6-13-28(27)29-14-7-8-15-30(29)31;/h4-8,12-15,17-20,23,32-34H,1,9-11,16,21-22,38H2,2-3H3,(H,39,42)(H,40,44)(H,41,43);1H/t32-,33-,34-;/m0./s1
InChIKeyOFXGHEPUCHNLIM-QWBWAIGJSA-N
XLogP4.98
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.23
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phenanthren-9-ylphenyl)propanoyl]amino]-6-aminohexanoyl]amino]pent-4-enoate;hydrochloride with MolForge

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Related Compounds

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
(2S)-2-[[(2S)-2-acetamido-3-(4-anthracen-9-ylphenyl)propanoyl]amino]-6-aminohexanamide
CID 89061601
(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
methyl (2R)-2-[[(2R)-6-amino-2-[4-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxybutanoylamino]hexanoyl]amino]pent-4-enoate
CID 44573974
benzyl (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pent-4-enoate
CID 42598242
methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-7-(diaminomethylideneamino)heptanoyl]amino]pent-4-enoate
CID 11983636
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-aminohexanamide
CID 164614909
2-[(2-acetamido-3-phenylpropanoyl)amino]-6-aminohexanamide
CID 23276388
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
methyl 4-oxo-2-[(4-phenanthren-9-ylphenyl)methyl]pentanoate
CID 58560275
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 167087921
methyl (2S)-2-[[(2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate;hydrochloride
CID 11983500

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phenanthren-9-ylphenyl)propanoyl]amino]-6-aminohexanoyl]amino]pent-4-enoate;hydrochloride?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phenanthren-9-ylphenyl)propanoyl]amino]-6-aminohexanoyl]amino]pent-4-enoate;hydrochloride (CID 11983535) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phenanthren-9-ylphenyl)propanoyl]amino]-6-aminohexanoyl]amino]pent-4-enoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phenanthren-9-ylphenyl)propanoyl]amino]-6-aminohexanoyl]amino]pent-4-enoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phenanthren-9-ylphenyl)propanoyl]amino]-6-aminohexanoyl]amino]pent-4-enoate;hydrochloride is C=CC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(-c2cc3ccccc3c3ccccc23)cc1)NC(C)=O)C(=O)OC.Cl.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phenanthren-9-ylphenyl)propanoyl]amino]-6-aminohexanoyl]amino]pent-4-enoate;hydrochloride?
The InChIKey is OFXGHEPUCHNLIM-QWBWAIGJSA-N. The full InChI is InChI=1S/C37H42N4O5.ClH/c1-4-11-33(37(45)46-3)41-35(43)32(16-9-10-21-38)40-36(44)34(39-24(2)42)22-25-17-19-26(20-18-25)31-23-27-12-5-6-13-28(27)29-14-7-8-15-30(29)31;/h4-8,12-15,17-20,23,32-34H,1,9-11,16,21-22,38H2,2-3H3,(H,39,42)(H,40,44)(H,41,43);1H/t32-,33-,34-;/m0./s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phenanthren-9-ylphenyl)propanoyl]amino]-6-aminohexanoyl]amino]pent-4-enoate;hydrochloride?
methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phenanthren-9-ylphenyl)propanoyl]amino]-6-aminohexanoyl]amino]pent-4-enoate;hydrochloride has a molecular weight of 659.23 g/mol, XLogP of 4.98, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phenanthren-9-ylphenyl)propanoyl]amino]-6-aminohexanoyl]amino]pent-4-enoate;hydrochloride is sourced from PubChem (CID 11983535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).