tert-butyl N-[2-[4-chloro-5-[[(1R,2S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]cyclohexyl]carbamoyl]thiophen-3-yl]ethyl]carbamate

C25H31Cl2N5O5S — CID 140510240

About tert-butyl N-[2-[4-chloro-5-[[(1R,2S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]cyclohexyl]carbamoyl]thiophen-3-yl]ethyl]carbamate

tert-butyl N-[2-[4-chloro-5-[[(1R,2S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]cyclohexyl]carbamoyl]thiophen-3-yl]ethyl]carbamate (PubChem CID 140510240) has the molecular formula C25H31Cl2N5O5S and a molecular weight of 584.53 g/mol. Its IUPAC name is tert-butyl N-[2-[4-chloro-5-[[(1R,2S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]cyclohexyl]carbamoyl]thiophen-3-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-chloro-5-[[(1R,2S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]cyclohexyl]carbamoyl]thiophen-3-yl]ethyl]carbamate
• PubChem CID: 140510240
• Molecular Formula: C25H31Cl2N5O5S
• Molecular Weight: 584.53 g/mol
• Exact Mass: 583.14
• IUPAC Name: tert-butyl N-[2-[4-chloro-5-[[(1R,2S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]cyclohexyl]carbamoyl]thiophen-3-yl]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCc1csc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)C(=O)Nc2ccc(Cl)cn2)c1Cl
• InChI: InChI=1S/C25H31Cl2N5O5S/c1-25(2,3)37-24(36)28-11-10-14-13-38-20(19(14)27)21(33)30-16-6-4-5-7-17(16)31-22(34)23(35)32-18-9-8-15(26)12-29-18/h8-9,12-13,16-17H,4-7,10-11H2,1-3H3,(H,28,36)(H,30,33)(H,31,34)(H,29,32,35)/t16-,17+/m1/s1
• InChIKey: CBBUVXGABDLHSJ-SJORKVTESA-N
• XLogP: 4.31
• TPSA: 138.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.53
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-chloro-5-[[(1R,2S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]cyclohexyl]carbamoyl]thiophen-3-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-chloro-5-[[(1R,2S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]cyclohexyl]carbamoyl]thiophen-3-yl]ethyl]carbamate (CID 140510240) is tert-butyl N-[2-[4-chloro-5-[[(1R,2S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]cyclohexyl]carbamoyl]thiophen-3-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-chloro-5-[[(1R,2S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]cyclohexyl]carbamoyl]thiophen-3-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-chloro-5-[[(1R,2S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]cyclohexyl]carbamoyl]thiophen-3-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1csc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)C(=O)Nc2ccc(Cl)cn2)c1Cl.

What is the InChIKey of tert-butyl N-[2-[4-chloro-5-[[(1R,2S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]cyclohexyl]carbamoyl]thiophen-3-yl]ethyl]carbamate?

The InChIKey is CBBUVXGABDLHSJ-SJORKVTESA-N. The full InChI is InChI=1S/C25H31Cl2N5O5S/c1-25(2,3)37-24(36)28-11-10-14-13-38-20(19(14)27)21(33)30-16-6-4-5-7-17(16)31-22(34)23(35)32-18-9-8-15(26)12-29-18/h8-9,12-13,16-17H,4-7,10-11H2,1-3H3,(H,28,36)(H,30,33)(H,31,34)(H,29,32,35)/t16-,17+/m1/s1.

What are the key properties of tert-butyl N-[2-[4-chloro-5-[[(1R,2S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]cyclohexyl]carbamoyl]thiophen-3-yl]ethyl]carbamate?

tert-butyl N-[2-[4-chloro-5-[[(1R,2S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]cyclohexyl]carbamoyl]thiophen-3-yl]ethyl]carbamate has a molecular weight of 584.53 g/mol, XLogP of 4.31, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-chloro-5-[[(1R,2S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]cyclohexyl]carbamoyl]thiophen-3-yl]ethyl]carbamate is sourced from PubChem (CID 140510240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).