tert-butyl N-[6-[(3R)-3-[[(2S)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoylamino]piperidin-1-yl]-6-oxohexyl]carbamate

C41H58Cl2N6O6 — CID 58107755

About tert-butyl N-[6-[(3R)-3-[[(2S)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoylamino]piperidin-1-yl]-6-oxohexyl]carbamate

tert-butyl N-[6-[(3R)-3-[[(2S)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoylamino]piperidin-1-yl]-6-oxohexyl]carbamate (PubChem CID 58107755) has the molecular formula C41H58Cl2N6O6 and a molecular weight of 801.86 g/mol. Its IUPAC name is tert-butyl N-[6-[(3R)-3-[[(2S)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoylamino]piperidin-1-yl]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[(3R)-3-[[(2S)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoylamino]piperidin-1-yl]-6-oxohexyl]carbamate
• PubChem CID: 58107755
• Molecular Formula: C41H58Cl2N6O6
• Molecular Weight: 801.86 g/mol
• Exact Mass: 800.38
• IUPAC Name: tert-butyl N-[6-[(3R)-3-[[(2S)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoylamino]piperidin-1-yl]-6-oxohexyl]carbamate
• SMILES: CCNC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)N[C@@H]2CCCN(C(=O)CCCCCNC(=O)OC(C)(C)C)C2)C1
• InChI: InChI=1S/C41H58Cl2N6O6/c1-5-44-37(52)41(26-29-14-8-6-9-15-29)20-13-23-49(28-41)36(51)34(25-30-18-19-32(42)33(43)24-30)47-38(53)46-31-16-12-22-48(27-31)35(50)17-10-7-11-21-45-39(54)55-40(2,3)4/h6,8-9,14-15,18-19,24,31,34H,5,7,10-13,16-17,20-23,25-28H2,1-4H3,(H,44,52)(H,45,54)(H2,46,47,53)/t31-,34+,41+/m1/s1
• InChIKey: NPGCMBFEFFYNFQ-RSVMTWHSSA-N
• XLogP: 6.27
• TPSA: 149.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.86
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[(3R)-3-[[(2S)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoylamino]piperidin-1-yl]-6-oxohexyl]carbamate?

The IUPAC name of tert-butyl N-[6-[(3R)-3-[[(2S)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoylamino]piperidin-1-yl]-6-oxohexyl]carbamate (CID 58107755) is tert-butyl N-[6-[(3R)-3-[[(2S)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoylamino]piperidin-1-yl]-6-oxohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[(3R)-3-[[(2S)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoylamino]piperidin-1-yl]-6-oxohexyl]carbamate?

The canonical SMILES for tert-butyl N-[6-[(3R)-3-[[(2S)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoylamino]piperidin-1-yl]-6-oxohexyl]carbamate is CCNC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)N[C@@H]2CCCN(C(=O)CCCCCNC(=O)OC(C)(C)C)C2)C1.

What is the InChIKey of tert-butyl N-[6-[(3R)-3-[[(2S)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoylamino]piperidin-1-yl]-6-oxohexyl]carbamate?

The InChIKey is NPGCMBFEFFYNFQ-RSVMTWHSSA-N. The full InChI is InChI=1S/C41H58Cl2N6O6/c1-5-44-37(52)41(26-29-14-8-6-9-15-29)20-13-23-49(28-41)36(51)34(25-30-18-19-32(42)33(43)24-30)47-38(53)46-31-16-12-22-48(27-31)35(50)17-10-7-11-21-45-39(54)55-40(2,3)4/h6,8-9,14-15,18-19,24,31,34H,5,7,10-13,16-17,20-23,25-28H2,1-4H3,(H,44,52)(H,45,54)(H2,46,47,53)/t31-,34+,41+/m1/s1.

What are the key properties of tert-butyl N-[6-[(3R)-3-[[(2S)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoylamino]piperidin-1-yl]-6-oxohexyl]carbamate?

tert-butyl N-[6-[(3R)-3-[[(2S)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoylamino]piperidin-1-yl]-6-oxohexyl]carbamate has a molecular weight of 801.86 g/mol, XLogP of 6.27, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[(3R)-3-[[(2S)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoylamino]piperidin-1-yl]-6-oxohexyl]carbamate is sourced from PubChem (CID 58107755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).