(2S)-2-[[3-[3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]phenyl]benzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C27H36N6O4 — CID 46881874

IUPAC(2S)-2-[[3-[3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]phenyl]benzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNCC1CCC(C(=O)Nc2cccc(-c3cccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c3)c2)CC1
InChIInChI=1S/C27H36N6O4/c28-16-17-9-11-18(12-10-17)24(34)32-22-7-2-5-20(15-22)19-4-1-6-21(14-19)25(35)33-23(26(36)37)8-3-13-31-27(29)30/h1-2,4-7,14-15,17-18,23H,3,8-13,16,28H2,(H,32,34)(H,33,35)(H,36,37)(H4,29,30,31)/t17?,18?,23-/m0/s1
InChIKeySFFWUJSMMHUQNX-KXXGJQBSSA-N
MW508.62 g/mol
LogP2.29
Rot. Bonds11

About (2S)-2-[[3-[3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]phenyl]benzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[3-[3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]phenyl]benzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 46881874) has the molecular formula C27H36N6O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is (2S)-2-[[3-[3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]phenyl]benzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]phenyl]benzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID46881874
Molecular FormulaC27H36N6O4
Molecular Weight508.62 g/mol
Exact Mass508.28
IUPAC Name(2S)-2-[[3-[3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]phenyl]benzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNCC1CCC(C(=O)Nc2cccc(-c3cccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c3)c2)CC1
InChIInChI=1S/C27H36N6O4/c28-16-17-9-11-18(12-10-17)24(34)32-22-7-2-5-20(15-22)19-4-1-6-21(14-19)25(35)33-23(26(36)37)8-3-13-31-27(29)30/h1-2,4-7,14-15,17-18,23H,3,8-13,16,28H2,(H,32,34)(H,33,35)(H,36,37)(H4,29,30,31)/t17?,18?,23-/m0/s1
InChIKeySFFWUJSMMHUQNX-KXXGJQBSSA-N
XLogP2.29
TPSA185.92 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 52.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (2S)-2-[[3-[3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]phenyl]benzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[[3-[3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]phenyl]benzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 46881874) is (2S)-2-[[3-[3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]phenyl]benzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[3-[3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]phenyl]benzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[3-[3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]phenyl]benzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NCC1CCC(C(=O)Nc2cccc(-c3cccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c3)c2)CC1.
What is the InChIKey of (2S)-2-[[3-[3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]phenyl]benzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is SFFWUJSMMHUQNX-KXXGJQBSSA-N. The full InChI is InChI=1S/C27H36N6O4/c28-16-17-9-11-18(12-10-17)24(34)32-22-7-2-5-20(15-22)19-4-1-6-21(14-19)25(35)33-23(26(36)37)8-3-13-31-27(29)30/h1-2,4-7,14-15,17-18,23H,3,8-13,16,28H2,(H,32,34)(H,33,35)(H,36,37)(H4,29,30,31)/t17?,18?,23-/m0/s1.
What are the key properties of (2S)-2-[[3-[3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]phenyl]benzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[[3-[3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]phenyl]benzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 508.62 g/mol, XLogP of 2.29, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]phenyl]benzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 46881874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).