(4R)-N-[(1R)-3-[2-[(1R)-1-[[(4R)-2-acetyl-4-amino-5H-1,3-thiazole-4-carbonyl]amino]butyl]-6-oxopyran-4-yl]-1-(6-oxopyran-2-yl)propyl]-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carboxamide

C29H35N7O8S2 — CID 154956661

IUPAC(4R)-N-[(1R)-3-[2-[(1R)-1-[[(4R)-2-acetyl-4-amino-5H-1,3-thiazole-4-carbonyl]amino]butyl]-6-oxopyran-4-yl]-1-(6-oxopyran-2-yl)propyl]-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carboxamide
SMILESCCC[C@@H](NC(=O)[C@]1(N)CSC(C(C)=O)=N1)c1cc(CC[C@@H](NC(=O)[C@]2(N)CSC(/C(C)=N/O)=N2)c2cccc(=O)o2)cc(=O)o1
InChIInChI=1S/C29H35N7O8S2/c1-4-6-18(32-27(41)29(31)14-46-25(35-29)16(3)37)21-11-17(12-23(39)44-21)9-10-19(20-7-5-8-22(38)43-20)33-26(40)28(30)13-45-24(34-28)15(2)36-42/h5,7-8,11-12,18-19,42H,4,6,9-10,13-14,30-31H2,1-3H3,(H,32,41)(H,33,40)/b36-15+/t18-,19-,28+,29+/m1/s1
InChIKeyWNQYTKMQMUOAGE-KTTPXJIUSA-N
MW673.77 g/mol
LogP1.38
Rot. Bonds13

About (4R)-N-[(1R)-3-[2-[(1R)-1-[[(4R)-2-acetyl-4-amino-5H-1,3-thiazole-4-carbonyl]amino]butyl]-6-oxopyran-4-yl]-1-(6-oxopyran-2-yl)propyl]-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carboxamide

(4R)-N-[(1R)-3-[2-[(1R)-1-[[(4R)-2-acetyl-4-amino-5H-1,3-thiazole-4-carbonyl]amino]butyl]-6-oxopyran-4-yl]-1-(6-oxopyran-2-yl)propyl]-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carboxamide (PubChem CID 154956661) has the molecular formula C29H35N7O8S2 and a molecular weight of 673.77 g/mol. Its IUPAC name is (4R)-N-[(1R)-3-[2-[(1R)-1-[[(4R)-2-acetyl-4-amino-5H-1,3-thiazole-4-carbonyl]amino]butyl]-6-oxopyran-4-yl]-1-(6-oxopyran-2-yl)propyl]-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-[(1R)-3-[2-[(1R)-1-[[(4R)-2-acetyl-4-amino-5H-1,3-thiazole-4-carbonyl]amino]butyl]-6-oxopyran-4-yl]-1-(6-oxopyran-2-yl)propyl]-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carboxamide
PubChem CID154956661
Molecular FormulaC29H35N7O8S2
Molecular Weight673.77 g/mol
Exact Mass673.20
IUPAC Name(4R)-N-[(1R)-3-[2-[(1R)-1-[[(4R)-2-acetyl-4-amino-5H-1,3-thiazole-4-carbonyl]amino]butyl]-6-oxopyran-4-yl]-1-(6-oxopyran-2-yl)propyl]-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carboxamide
SMILESCCC[C@@H](NC(=O)[C@]1(N)CSC(C(C)=O)=N1)c1cc(CC[C@@H](NC(=O)[C@]2(N)CSC(/C(C)=N/O)=N2)c2cccc(=O)o2)cc(=O)o1
InChIInChI=1S/C29H35N7O8S2/c1-4-6-18(32-27(41)29(31)14-46-25(35-29)16(3)37)21-11-17(12-23(39)44-21)9-10-19(20-7-5-8-22(38)43-20)33-26(40)28(30)13-45-24(34-28)15(2)36-42/h5,7-8,11-12,18-19,42H,4,6,9-10,13-14,30-31H2,1-3H3,(H,32,41)(H,33,40)/b36-15+/t18-,19-,28+,29+/m1/s1
InChIKeyWNQYTKMQMUOAGE-KTTPXJIUSA-N
XLogP1.38
TPSA245.04 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.77
LogP ≤ 51.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4R)-N-[(1R)-3-[2-[(1R)-1-[[(4R)-2-acetyl-4-amino-5H-1,3-thiazole-4-carbonyl]amino]butyl]-6-oxopyran-4-yl]-1-(6-oxopyran-2-yl)propyl]-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(1R)-3-[2-[(1R)-1-[[(4R)-2-acetyl-4-amino-5H-1,3-thiazole-4-carbonyl]amino]butyl]-6-oxopyran-4-yl]-1-(6-oxopyran-2-yl)propyl]-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carboxamide?
The IUPAC name of (4R)-N-[(1R)-3-[2-[(1R)-1-[[(4R)-2-acetyl-4-amino-5H-1,3-thiazole-4-carbonyl]amino]butyl]-6-oxopyran-4-yl]-1-(6-oxopyran-2-yl)propyl]-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carboxamide (CID 154956661) is (4R)-N-[(1R)-3-[2-[(1R)-1-[[(4R)-2-acetyl-4-amino-5H-1,3-thiazole-4-carbonyl]amino]butyl]-6-oxopyran-4-yl]-1-(6-oxopyran-2-yl)propyl]-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carboxamide.
What is the SMILES notation for (4R)-N-[(1R)-3-[2-[(1R)-1-[[(4R)-2-acetyl-4-amino-5H-1,3-thiazole-4-carbonyl]amino]butyl]-6-oxopyran-4-yl]-1-(6-oxopyran-2-yl)propyl]-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carboxamide?
The canonical SMILES for (4R)-N-[(1R)-3-[2-[(1R)-1-[[(4R)-2-acetyl-4-amino-5H-1,3-thiazole-4-carbonyl]amino]butyl]-6-oxopyran-4-yl]-1-(6-oxopyran-2-yl)propyl]-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carboxamide is CCC[C@@H](NC(=O)[C@]1(N)CSC(C(C)=O)=N1)c1cc(CC[C@@H](NC(=O)[C@]2(N)CSC(/C(C)=N/O)=N2)c2cccc(=O)o2)cc(=O)o1.
What is the InChIKey of (4R)-N-[(1R)-3-[2-[(1R)-1-[[(4R)-2-acetyl-4-amino-5H-1,3-thiazole-4-carbonyl]amino]butyl]-6-oxopyran-4-yl]-1-(6-oxopyran-2-yl)propyl]-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carboxamide?
The InChIKey is WNQYTKMQMUOAGE-KTTPXJIUSA-N. The full InChI is InChI=1S/C29H35N7O8S2/c1-4-6-18(32-27(41)29(31)14-46-25(35-29)16(3)37)21-11-17(12-23(39)44-21)9-10-19(20-7-5-8-22(38)43-20)33-26(40)28(30)13-45-24(34-28)15(2)36-42/h5,7-8,11-12,18-19,42H,4,6,9-10,13-14,30-31H2,1-3H3,(H,32,41)(H,33,40)/b36-15+/t18-,19-,28+,29+/m1/s1.
What are the key properties of (4R)-N-[(1R)-3-[2-[(1R)-1-[[(4R)-2-acetyl-4-amino-5H-1,3-thiazole-4-carbonyl]amino]butyl]-6-oxopyran-4-yl]-1-(6-oxopyran-2-yl)propyl]-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carboxamide?
(4R)-N-[(1R)-3-[2-[(1R)-1-[[(4R)-2-acetyl-4-amino-5H-1,3-thiazole-4-carbonyl]amino]butyl]-6-oxopyran-4-yl]-1-(6-oxopyran-2-yl)propyl]-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carboxamide has a molecular weight of 673.77 g/mol, XLogP of 1.38, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[(1R)-3-[2-[(1R)-1-[[(4R)-2-acetyl-4-amino-5H-1,3-thiazole-4-carbonyl]amino]butyl]-6-oxopyran-4-yl]-1-(6-oxopyran-2-yl)propyl]-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 154956661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).