(2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-iodoimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide

C25H32IN9O3S — CID 161360468

IUPAC(2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-iodoimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide
SMILESCNC(=O)[C@H](CCCCN=C(N)N)CC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2cn3cc(I)ccc3n2)n1
InChIInChI=1S/C25H32IN9O3S/c1-30-22(37)14(4-2-3-7-31-25(28)29)8-20(36)18-13-39-23(33-18)19-9-16(27)11-35(19)24(38)17-12-34-10-15(26)5-6-21(34)32-17/h5-6,10,12-14,16,19H,2-4,7-9,11,27H2,1H3,(H,30,37)(H4,28,29,31)/t14-,16-,19+/m1/s1
InChIKeyVPCISYPMJGEJBL-OGWOLHLISA-N
MW665.56 g/mol
LogP1.69
Rot. Bonds11

About (2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-iodoimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide

(2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-iodoimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide (PubChem CID 161360468) has the molecular formula C25H32IN9O3S and a molecular weight of 665.56 g/mol. Its IUPAC name is (2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-iodoimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide.

Molecular Properties

Compound Name(2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-iodoimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide
PubChem CID161360468
Molecular FormulaC25H32IN9O3S
Molecular Weight665.56 g/mol
Exact Mass665.14
IUPAC Name(2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-iodoimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide
SMILESCNC(=O)[C@H](CCCCN=C(N)N)CC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2cn3cc(I)ccc3n2)n1
InChIInChI=1S/C25H32IN9O3S/c1-30-22(37)14(4-2-3-7-31-25(28)29)8-20(36)18-13-39-23(33-18)19-9-16(27)11-35(19)24(38)17-12-34-10-15(26)5-6-21(34)32-17/h5-6,10,12-14,16,19H,2-4,7-9,11,27H2,1H3,(H,30,37)(H4,28,29,31)/t14-,16-,19+/m1/s1
InChIKeyVPCISYPMJGEJBL-OGWOLHLISA-N
XLogP1.69
TPSA187.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.56
LogP ≤ 51.69
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-iodoimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide?
The IUPAC name of (2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-iodoimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide (CID 161360468) is (2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-iodoimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide.
What is the SMILES notation for (2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-iodoimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide?
The canonical SMILES for (2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-iodoimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide is CNC(=O)[C@H](CCCCN=C(N)N)CC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2cn3cc(I)ccc3n2)n1.
What is the InChIKey of (2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-iodoimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide?
The InChIKey is VPCISYPMJGEJBL-OGWOLHLISA-N. The full InChI is InChI=1S/C25H32IN9O3S/c1-30-22(37)14(4-2-3-7-31-25(28)29)8-20(36)18-13-39-23(33-18)19-9-16(27)11-35(19)24(38)17-12-34-10-15(26)5-6-21(34)32-17/h5-6,10,12-14,16,19H,2-4,7-9,11,27H2,1H3,(H,30,37)(H4,28,29,31)/t14-,16-,19+/m1/s1.
What are the key properties of (2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-iodoimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide?
(2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-iodoimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide has a molecular weight of 665.56 g/mol, XLogP of 1.69, 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-iodoimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide is sourced from PubChem (CID 161360468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).