(2S)-2-[[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-6-(diaminomethylideneamino)hexanoic acid

C23H28ClN9O4S — CID 137465110

IUPAC(2S)-2-[[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-6-(diaminomethylideneamino)hexanoic acid
SMILESNC(N)=NCCCC[C@H](NC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1)C(=O)O
InChIInChI=1S/C23H28ClN9O4S/c24-12-4-5-18-29-15(10-32(18)8-12)21(35)33-9-13(25)7-17(33)20-31-16(11-38-20)19(34)30-14(22(36)37)3-1-2-6-28-23(26)27/h4-5,8,10-11,13-14,17H,1-3,6-7,9,25H2,(H,30,34)(H,36,37)(H4,26,27,28)/t13-,14+,17+/m1/s1
InChIKeyKXJUMARQSGTPDT-KEYYUXOJSA-N
MW562.06 g/mol
LogP0.99
Rot. Bonds10

About (2S)-2-[[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-6-(diaminomethylideneamino)hexanoic acid

(2S)-2-[[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-6-(diaminomethylideneamino)hexanoic acid (PubChem CID 137465110) has the molecular formula C23H28ClN9O4S and a molecular weight of 562.06 g/mol. Its IUPAC name is (2S)-2-[[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-6-(diaminomethylideneamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-6-(diaminomethylideneamino)hexanoic acid
PubChem CID137465110
Molecular FormulaC23H28ClN9O4S
Molecular Weight562.06 g/mol
Exact Mass561.17
IUPAC Name(2S)-2-[[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-6-(diaminomethylideneamino)hexanoic acid
SMILESNC(N)=NCCCC[C@H](NC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1)C(=O)O
InChIInChI=1S/C23H28ClN9O4S/c24-12-4-5-18-29-15(10-32(18)8-12)21(35)33-9-13(25)7-17(33)20-31-16(11-38-20)19(34)30-14(22(36)37)3-1-2-6-28-23(26)27/h4-5,8,10-11,13-14,17H,1-3,6-7,9,25H2,(H,30,34)(H,36,37)(H4,26,27,28)/t13-,14+,17+/m1/s1
InChIKeyKXJUMARQSGTPDT-KEYYUXOJSA-N
XLogP0.99
TPSA207.32 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.06
LogP ≤ 50.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-[[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-6-(diaminomethylideneamino)hexanoic acid?
The IUPAC name of (2S)-2-[[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-6-(diaminomethylideneamino)hexanoic acid (CID 137465110) is (2S)-2-[[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-6-(diaminomethylideneamino)hexanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-6-(diaminomethylideneamino)hexanoic acid?
The canonical SMILES for (2S)-2-[[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-6-(diaminomethylideneamino)hexanoic acid is NC(N)=NCCCC[C@H](NC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-6-(diaminomethylideneamino)hexanoic acid?
The InChIKey is KXJUMARQSGTPDT-KEYYUXOJSA-N. The full InChI is InChI=1S/C23H28ClN9O4S/c24-12-4-5-18-29-15(10-32(18)8-12)21(35)33-9-13(25)7-17(33)20-31-16(11-38-20)19(34)30-14(22(36)37)3-1-2-6-28-23(26)27/h4-5,8,10-11,13-14,17H,1-3,6-7,9,25H2,(H,30,34)(H,36,37)(H4,26,27,28)/t13-,14+,17+/m1/s1.
What are the key properties of (2S)-2-[[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-6-(diaminomethylideneamino)hexanoic acid?
(2S)-2-[[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-6-(diaminomethylideneamino)hexanoic acid has a molecular weight of 562.06 g/mol, XLogP of 0.99, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-6-(diaminomethylideneamino)hexanoic acid is sourced from PubChem (CID 137465110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).