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

C24H29ClN8O4S — CID 157188641

IUPAC(2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)hexanoic acid
SMILESNC(N)=NCCCC[C@H](CC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1)C(=O)O
InChIInChI=1S/C24H29ClN8O4S/c25-14-4-5-20-30-16(11-32(20)9-14)22(35)33-10-15(26)8-18(33)21-31-17(12-38-21)19(34)7-13(23(36)37)3-1-2-6-29-24(27)28/h4-5,9,11-13,15,18H,1-3,6-8,10,26H2,(H,36,37)(H4,27,28,29)/t13-,15-,18+/m1/s1
InChIKeyAPKVJYLXHZLNRO-SIIHOXLZSA-N
MW561.07 g/mol
LogP2.08
Rot. Bonds11

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

(2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)hexanoic acid (PubChem CID 157188641) has the molecular formula C24H29ClN8O4S and a molecular weight of 561.07 g/mol. Its IUPAC name is (2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)hexanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)hexanoic acid
PubChem CID157188641
Molecular FormulaC24H29ClN8O4S
Molecular Weight561.07 g/mol
Exact Mass560.17
IUPAC Name(2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)hexanoic acid
SMILESNC(N)=NCCCC[C@H](CC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1)C(=O)O
InChIInChI=1S/C24H29ClN8O4S/c25-14-4-5-20-30-16(11-32(20)9-14)22(35)33-10-15(26)8-18(33)21-31-17(12-38-21)19(34)7-13(23(36)37)3-1-2-6-29-24(27)28/h4-5,9,11-13,15,18H,1-3,6-8,10,26H2,(H,36,37)(H4,27,28,29)/t13-,15-,18+/m1/s1
InChIKeyAPKVJYLXHZLNRO-SIIHOXLZSA-N
XLogP2.08
TPSA195.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.07
LogP ≤ 52.08
H-Bond Donors ≤ 54
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'}

Analyze (2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)hexanoic acid with MolForge

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Related Compounds

US11168083, Example 22
CID 137464973
US11168083, Example 51
CID 137464984
US11168083, Example 11
CID 137465010
US11168083, Example 48
CID 137465043
US11168083, Example 47
CID 137465056
US11168083, Example 46
CID 137465077
US11168083, Example 24
CID 137465101
US11168083, Example 36
CID 137465103
US11168083, Example 23
CID 137465110
US11168083, Example 12
CID 137465120
US11168083, Example 35
CID 137464924
US11168083, Example 33
CID 137464944

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)hexanoic acid?
The IUPAC name of (2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)hexanoic acid (CID 157188641) is (2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)hexanoic acid.
What is the SMILES notation for (2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)hexanoic acid?
The canonical SMILES for (2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)hexanoic acid is NC(N)=NCCCC[C@H](CC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1)C(=O)O.
What is the InChIKey of (2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)hexanoic acid?
The InChIKey is APKVJYLXHZLNRO-SIIHOXLZSA-N. The full InChI is InChI=1S/C24H29ClN8O4S/c25-14-4-5-20-30-16(11-32(20)9-14)22(35)33-10-15(26)8-18(33)21-31-17(12-38-21)19(34)7-13(23(36)37)3-1-2-6-29-24(27)28/h4-5,9,11-13,15,18H,1-3,6-8,10,26H2,(H,36,37)(H4,27,28,29)/t13-,15-,18+/m1/s1.
What are the key properties of (2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)hexanoic acid?
(2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)hexanoic acid has a molecular weight of 561.07 g/mol, XLogP of 2.08, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)hexanoic acid is sourced from PubChem (CID 157188641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).