5-[(4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[1-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-3-oxobutan-2-yl]pentanamide

C28H41Cl2N5O4S — CID 144777767

About 5-[(4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[1-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-3-oxobutan-2-yl]pentanamide

5-[(4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[1-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-3-oxobutan-2-yl]pentanamide (PubChem CID 144777767) has the molecular formula C28H41Cl2N5O4S and a molecular weight of 614.64 g/mol. Its IUPAC name is 5-[(4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[1-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-3-oxobutan-2-yl]pentanamide.

Molecular Properties

• Compound Name: 5-[(4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[1-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-3-oxobutan-2-yl]pentanamide
• PubChem CID: 144777767
• Molecular Formula: C28H41Cl2N5O4S
• Molecular Weight: 614.64 g/mol
• Exact Mass: 613.23
• IUPAC Name: 5-[(4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[1-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-3-oxobutan-2-yl]pentanamide
• SMILES: CC(=O)C(CNC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)NC21
• InChI: InChI=1S/C28H41Cl2N5O4S/c1-19(36)22(32-26(38)7-3-2-6-24-27-23(18-40-24)33-28(39)34-27)17-31-25(37)8-4-5-20-9-11-21(12-10-20)35(15-13-29)16-14-30/h9-12,22-24,27H,2-8,13-18H2,1H3,(H,31,37)(H,32,38)(H2,33,34,39)/t22?,23-,24-,27?/m0/s1
• InChIKey: FUYDBORCIAXODO-ZCOIRKDISA-N
• XLogP: 3.21
• TPSA: 119.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.64
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[1-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-3-oxobutan-2-yl]pentanamide?

The IUPAC name of 5-[(4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[1-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-3-oxobutan-2-yl]pentanamide (CID 144777767) is 5-[(4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[1-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-3-oxobutan-2-yl]pentanamide.

What is the SMILES notation for 5-[(4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[1-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-3-oxobutan-2-yl]pentanamide?

The canonical SMILES for 5-[(4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[1-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-3-oxobutan-2-yl]pentanamide is CC(=O)C(CNC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)NC21.

What is the InChIKey of 5-[(4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[1-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-3-oxobutan-2-yl]pentanamide?

The InChIKey is FUYDBORCIAXODO-ZCOIRKDISA-N. The full InChI is InChI=1S/C28H41Cl2N5O4S/c1-19(36)22(32-26(38)7-3-2-6-24-27-23(18-40-24)33-28(39)34-27)17-31-25(37)8-4-5-20-9-11-21(12-10-20)35(15-13-29)16-14-30/h9-12,22-24,27H,2-8,13-18H2,1H3,(H,31,37)(H,32,38)(H2,33,34,39)/t22?,23-,24-,27?/m0/s1.

What are the key properties of 5-[(4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[1-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-3-oxobutan-2-yl]pentanamide?

5-[(4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[1-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-3-oxobutan-2-yl]pentanamide has a molecular weight of 614.64 g/mol, XLogP of 3.21, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[1-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-3-oxobutan-2-yl]pentanamide is sourced from PubChem (CID 144777767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).