(2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]pentanoic acid

C24H26FIN6O5 — CID 164609120

IUPAC(2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]pentanoic acid
SMILESNC(N)=NCCC[C@@H](NC(=O)[C@H](Cc1ccc(O)c(I)c1)NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)O
InChIInChI=1S/C24H26FIN6O5/c25-14-3-1-4-16-13(14)11-19(30-16)22(35)32-18(10-12-6-7-20(33)15(26)9-12)21(34)31-17(23(36)37)5-2-8-29-24(27)28/h1,3-4,6-7,9,11,17-18,30,33H,2,5,8,10H2,(H,31,34)(H,32,35)(H,36,37)(H4,27,28,29)/t17-,18+/m1/s1
InChIKeyZJRVNTQPMGMJOH-MSOLQXFVSA-N
MW624.41 g/mol
LogP1.58
Rot. Bonds11

About (2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]pentanoic acid

(2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]pentanoic acid (PubChem CID 164609120) has the molecular formula C24H26FIN6O5 and a molecular weight of 624.41 g/mol. Its IUPAC name is (2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]pentanoic acid
PubChem CID164609120
Molecular FormulaC24H26FIN6O5
Molecular Weight624.41 g/mol
Exact Mass624.10
IUPAC Name(2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]pentanoic acid
SMILESNC(N)=NCCC[C@@H](NC(=O)[C@H](Cc1ccc(O)c(I)c1)NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)O
InChIInChI=1S/C24H26FIN6O5/c25-14-3-1-4-16-13(14)11-19(30-16)22(35)32-18(10-12-6-7-20(33)15(26)9-12)21(34)31-17(23(36)37)5-2-8-29-24(27)28/h1,3-4,6-7,9,11,17-18,30,33H,2,5,8,10H2,(H,31,34)(H,32,35)(H,36,37)(H4,27,28,29)/t17-,18+/m1/s1
InChIKeyZJRVNTQPMGMJOH-MSOLQXFVSA-N
XLogP1.58
TPSA195.92 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.41
LogP ≤ 51.58
H-Bond Donors ≤ 57
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]pentanoic acid?
The IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]pentanoic acid (CID 164609120) is (2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]pentanoic acid.
What is the SMILES notation for (2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]pentanoic acid?
The canonical SMILES for (2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]pentanoic acid is NC(N)=NCCC[C@@H](NC(=O)[C@H](Cc1ccc(O)c(I)c1)NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)O.
What is the InChIKey of (2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]pentanoic acid?
The InChIKey is ZJRVNTQPMGMJOH-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H26FIN6O5/c25-14-3-1-4-16-13(14)11-19(30-16)22(35)32-18(10-12-6-7-20(33)15(26)9-12)21(34)31-17(23(36)37)5-2-8-29-24(27)28/h1,3-4,6-7,9,11,17-18,30,33H,2,5,8,10H2,(H,31,34)(H,32,35)(H,36,37)(H4,27,28,29)/t17-,18+/m1/s1.
What are the key properties of (2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]pentanoic acid?
(2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]pentanoic acid has a molecular weight of 624.41 g/mol, XLogP of 1.58, 11 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]pentanoic acid is sourced from PubChem (CID 164609120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).