(4R)-N-[(E,1R)-1-[4-[(3R)-3-[[(4R)-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carbonyl]amino]-3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-6-oxopyran-2-yl]propoxy]-6-oxo-1H-pyridin-2-yl]-5-[2-[(1R)-1-[[(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]butyl]-6-oxopyran-4-yl]pent-4-enyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide

C55H73N11O16S3 — CID 154956465

About (4R)-N-[(E,1R)-1-[4-[(3R)-3-[[(4R)-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carbonyl]amino]-3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-6-oxopyran-2-yl]propoxy]-6-oxo-1H-pyridin-2-yl]-5-[2-[(1R)-1-[[(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]butyl]-6-oxopyran-4-yl]pent-4-enyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide

(4R)-N-[(E,1R)-1-[4-[(3R)-3-[[(4R)-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carbonyl]amino]-3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-6-oxopyran-2-yl]propoxy]-6-oxo-1H-pyridin-2-yl]-5-[2-[(1R)-1-[[(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]butyl]-6-oxopyran-4-yl]pent-4-enyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide (PubChem CID 154956465) has the molecular formula C55H73N11O16S3 and a molecular weight of 1240.45 g/mol. Its IUPAC name is (4R)-N-[(E,1R)-1-[4-[(3R)-3-[[(4R)-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carbonyl]amino]-3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-6-oxopyran-2-yl]propoxy]-6-oxo-1H-pyridin-2-yl]-5-[2-[(1R)-1-[[(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]butyl]-6-oxopyran-4-yl]pent-4-enyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-N-[(E,1R)-1-[4-[(3R)-3-[[(4R)-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carbonyl]amino]-3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-6-oxopyran-2-yl]propoxy]-6-oxo-1H-pyridin-2-yl]-5-[2-[(1R)-1-[[(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]butyl]-6-oxopyran-4-yl]pent-4-enyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide
• PubChem CID: 154956465
• Molecular Formula: C55H73N11O16S3
• Molecular Weight: 1240.45 g/mol
• Exact Mass: 1239.44
• IUPAC Name: (4R)-N-[(E,1R)-1-[4-[(3R)-3-[[(4R)-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carbonyl]amino]-3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-6-oxopyran-2-yl]propoxy]-6-oxo-1H-pyridin-2-yl]-5-[2-[(1R)-1-[[(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]butyl]-6-oxopyran-4-yl]pent-4-enyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide
• SMILES: CCC[C@@H](NC(=O)[C@]1(C)CSC(/C(C)=N/O)=N1)c1cc(/C=C/CC[C@@H](NC(=O)[C@]2(C)CSC(/C(C)=N/O)=N2)c2cc(OCC[C@@H](NC(=O)[C@]3(N)CSC(/C(C)=N/O)=N3)c3cc(OCCOCCOCCOCC)cc(=O)o3)cc(=O)[nH]2)cc(=O)o1
• InChI: InChI=1S/C55H73N11O16S3/c1-8-12-39(59-51(71)54(7)30-84-48(62-54)33(4)65-74)42-23-35(24-45(68)81-42)13-10-11-14-38(58-50(70)53(6)29-83-47(61-53)32(3)64-73)41-25-36(27-44(67)57-41)79-16-15-40(60-52(72)55(56)31-85-49(63-55)34(5)66-75)43-26-37(28-46(69)82-43)80-22-21-78-20-19-77-18-17-76-9-2/h10,13,23-28,38-40,73-75H,8-9,11-12,14-22,29-31,56H2,1-7H3,(H,57,67)(H,58,70)(H,59,71)(H,60,72)/b13-10+,64-32+,65-33+,66-34+/t38-,39-,40-,53+,54+,55+/m1/s1
• InChIKey: DTBYSXURXWQHBM-MMKYIBPSSA-N
• XLogP: 5.12
• TPSA: 387.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 33
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1240.45
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(E,1R)-1-[4-[(3R)-3-[[(4R)-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carbonyl]amino]-3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-6-oxopyran-2-yl]propoxy]-6-oxo-1H-pyridin-2-yl]-5-[2-[(1R)-1-[[(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]butyl]-6-oxopyran-4-yl]pent-4-enyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?

The IUPAC name of (4R)-N-[(E,1R)-1-[4-[(3R)-3-[[(4R)-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carbonyl]amino]-3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-6-oxopyran-2-yl]propoxy]-6-oxo-1H-pyridin-2-yl]-5-[2-[(1R)-1-[[(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]butyl]-6-oxopyran-4-yl]pent-4-enyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide (CID 154956465) is (4R)-N-[(E,1R)-1-[4-[(3R)-3-[[(4R)-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carbonyl]amino]-3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-6-oxopyran-2-yl]propoxy]-6-oxo-1H-pyridin-2-yl]-5-[2-[(1R)-1-[[(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]butyl]-6-oxopyran-4-yl]pent-4-enyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide.

What is the SMILES notation for (4R)-N-[(E,1R)-1-[4-[(3R)-3-[[(4R)-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carbonyl]amino]-3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-6-oxopyran-2-yl]propoxy]-6-oxo-1H-pyridin-2-yl]-5-[2-[(1R)-1-[[(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]butyl]-6-oxopyran-4-yl]pent-4-enyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?

The canonical SMILES for (4R)-N-[(E,1R)-1-[4-[(3R)-3-[[(4R)-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carbonyl]amino]-3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-6-oxopyran-2-yl]propoxy]-6-oxo-1H-pyridin-2-yl]-5-[2-[(1R)-1-[[(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]butyl]-6-oxopyran-4-yl]pent-4-enyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide is CCC[C@@H](NC(=O)[C@]1(C)CSC(/C(C)=N/O)=N1)c1cc(/C=C/CC[C@@H](NC(=O)[C@]2(C)CSC(/C(C)=N/O)=N2)c2cc(OCC[C@@H](NC(=O)[C@]3(N)CSC(/C(C)=N/O)=N3)c3cc(OCCOCCOCCOCC)cc(=O)o3)cc(=O)[nH]2)cc(=O)o1.

What is the InChIKey of (4R)-N-[(E,1R)-1-[4-[(3R)-3-[[(4R)-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carbonyl]amino]-3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-6-oxopyran-2-yl]propoxy]-6-oxo-1H-pyridin-2-yl]-5-[2-[(1R)-1-[[(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]butyl]-6-oxopyran-4-yl]pent-4-enyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?

The InChIKey is DTBYSXURXWQHBM-MMKYIBPSSA-N. The full InChI is InChI=1S/C55H73N11O16S3/c1-8-12-39(59-51(71)54(7)30-84-48(62-54)33(4)65-74)42-23-35(24-45(68)81-42)13-10-11-14-38(58-50(70)53(6)29-83-47(61-53)32(3)64-73)41-25-36(27-44(67)57-41)79-16-15-40(60-52(72)55(56)31-85-49(63-55)34(5)66-75)43-26-37(28-46(69)82-43)80-22-21-78-20-19-77-18-17-76-9-2/h10,13,23-28,38-40,73-75H,8-9,11-12,14-22,29-31,56H2,1-7H3,(H,57,67)(H,58,70)(H,59,71)(H,60,72)/b13-10+,64-32+,65-33+,66-34+/t38-,39-,40-,53+,54+,55+/m1/s1.

What are the key properties of (4R)-N-[(E,1R)-1-[4-[(3R)-3-[[(4R)-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carbonyl]amino]-3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-6-oxopyran-2-yl]propoxy]-6-oxo-1H-pyridin-2-yl]-5-[2-[(1R)-1-[[(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]butyl]-6-oxopyran-4-yl]pent-4-enyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?

(4R)-N-[(E,1R)-1-[4-[(3R)-3-[[(4R)-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carbonyl]amino]-3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-6-oxopyran-2-yl]propoxy]-6-oxo-1H-pyridin-2-yl]-5-[2-[(1R)-1-[[(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]butyl]-6-oxopyran-4-yl]pent-4-enyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide has a molecular weight of 1240.45 g/mol, XLogP of 5.12, 33 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[(E,1R)-1-[4-[(3R)-3-[[(4R)-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carbonyl]amino]-3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-6-oxopyran-2-yl]propoxy]-6-oxo-1H-pyridin-2-yl]-5-[2-[(1R)-1-[[(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]butyl]-6-oxopyran-4-yl]pent-4-enyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 154956465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).