methyl (2S)-2-[[4-amino-3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate

C23H31N7O5 — CID 118734263

IUPACmethyl (2S)-2-[[4-amino-3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCCN=C(N)N)c1
InChIInChI=1S/C23H31N7O5/c1-35-22(34)19(11-13-4-7-15(31)8-5-13)30-20(32)14-6-9-16(24)18(12-14)29-21(33)17(25)3-2-10-28-23(26)27/h4-9,12,17,19,31H,2-3,10-11,24-25H2,1H3,(H,29,33)(H,30,32)(H4,26,27,28)/t17-,19-/m0/s1
InChIKeyJECKMXQKZJERLG-HKUYNNGSSA-N
MW485.55 g/mol
LogP-0.19
Rot. Bonds11

About methyl (2S)-2-[[4-amino-3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate

methyl (2S)-2-[[4-amino-3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 118734263) has the molecular formula C23H31N7O5 and a molecular weight of 485.55 g/mol. Its IUPAC name is methyl (2S)-2-[[4-amino-3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-amino-3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID118734263
Molecular FormulaC23H31N7O5
Molecular Weight485.55 g/mol
Exact Mass485.24
IUPAC Namemethyl (2S)-2-[[4-amino-3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCCN=C(N)N)c1
InChIInChI=1S/C23H31N7O5/c1-35-22(34)19(11-13-4-7-15(31)8-5-13)30-20(32)14-6-9-16(24)18(12-14)29-21(33)17(25)3-2-10-28-23(26)27/h4-9,12,17,19,31H,2-3,10-11,24-25H2,1H3,(H,29,33)(H,30,32)(H4,26,27,28)/t17-,19-/m0/s1
InChIKeyJECKMXQKZJERLG-HKUYNNGSSA-N
XLogP-0.19
TPSA221.17 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.55
LogP ≤ 5-0.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-amino-3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[4-amino-3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate (CID 118734263) is methyl (2S)-2-[[4-amino-3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[4-amino-3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[4-amino-3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCCN=C(N)N)c1.
What is the InChIKey of methyl (2S)-2-[[4-amino-3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is JECKMXQKZJERLG-HKUYNNGSSA-N. The full InChI is InChI=1S/C23H31N7O5/c1-35-22(34)19(11-13-4-7-15(31)8-5-13)30-20(32)14-6-9-16(24)18(12-14)29-21(33)17(25)3-2-10-28-23(26)27/h4-9,12,17,19,31H,2-3,10-11,24-25H2,1H3,(H,29,33)(H,30,32)(H4,26,27,28)/t17-,19-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-amino-3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate?
methyl (2S)-2-[[4-amino-3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 485.55 g/mol, XLogP of -0.19, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-amino-3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 118734263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).