methyl N-[2-[(R)-[(3R)-1-[(4R)-4-amino-5-[(3R)-oxan-3-yl]pentanoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate

C26H40ClN3O5 — CID 157108333

About methyl N-[2-[(R)-[(3R)-1-[(4R)-4-amino-5-[(3R)-oxan-3-yl]pentanoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate

methyl N-[2-[(R)-[(3R)-1-[(4R)-4-amino-5-[(3R)-oxan-3-yl]pentanoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate (PubChem CID 157108333) has the molecular formula C26H40ClN3O5 and a molecular weight of 510.08 g/mol. Its IUPAC name is methyl N-[2-[(R)-[(3R)-1-[(4R)-4-amino-5-[(3R)-oxan-3-yl]pentanoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(R)-[(3R)-1-[(4R)-4-amino-5-[(3R)-oxan-3-yl]pentanoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate
• PubChem CID: 157108333
• Molecular Formula: C26H40ClN3O5
• Molecular Weight: 510.08 g/mol
• Exact Mass: 509.27
• IUPAC Name: methyl N-[2-[(R)-[(3R)-1-[(4R)-4-amino-5-[(3R)-oxan-3-yl]pentanoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate
• SMILES: COC(=O)NCCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)CC[C@@H](N)C[C@H]2CCCOC2)C1
• InChI: InChI=1S/C26H40ClN3O5/c1-33-26(32)29-11-14-35-25(20-6-2-8-22(27)16-20)21-7-3-12-30(17-21)24(31)10-9-23(28)15-19-5-4-13-34-18-19/h2,6,8,16,19,21,23,25H,3-5,7,9-15,17-18,28H2,1H3,(H,29,32)/t19-,21-,23-,25+/m1/s1
• InChIKey: NSQPMKGTVYHONV-YTAKYCMFSA-N
• XLogP: 3.92
• TPSA: 103.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.08
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
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 methyl N-[2-[(R)-[(3R)-1-[(4R)-4-amino-5-[(3R)-oxan-3-yl]pentanoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate?

The IUPAC name of methyl N-[2-[(R)-[(3R)-1-[(4R)-4-amino-5-[(3R)-oxan-3-yl]pentanoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate (CID 157108333) is methyl N-[2-[(R)-[(3R)-1-[(4R)-4-amino-5-[(3R)-oxan-3-yl]pentanoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(R)-[(3R)-1-[(4R)-4-amino-5-[(3R)-oxan-3-yl]pentanoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate?

The canonical SMILES for methyl N-[2-[(R)-[(3R)-1-[(4R)-4-amino-5-[(3R)-oxan-3-yl]pentanoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate is COC(=O)NCCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)CC[C@@H](N)C[C@H]2CCCOC2)C1.

What is the InChIKey of methyl N-[2-[(R)-[(3R)-1-[(4R)-4-amino-5-[(3R)-oxan-3-yl]pentanoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate?

The InChIKey is NSQPMKGTVYHONV-YTAKYCMFSA-N. The full InChI is InChI=1S/C26H40ClN3O5/c1-33-26(32)29-11-14-35-25(20-6-2-8-22(27)16-20)21-7-3-12-30(17-21)24(31)10-9-23(28)15-19-5-4-13-34-18-19/h2,6,8,16,19,21,23,25H,3-5,7,9-15,17-18,28H2,1H3,(H,29,32)/t19-,21-,23-,25+/m1/s1.

What are the key properties of methyl N-[2-[(R)-[(3R)-1-[(4R)-4-amino-5-[(3R)-oxan-3-yl]pentanoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate?

methyl N-[2-[(R)-[(3R)-1-[(4R)-4-amino-5-[(3R)-oxan-3-yl]pentanoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate has a molecular weight of 510.08 g/mol, XLogP of 3.92, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(R)-[(3R)-1-[(4R)-4-amino-5-[(3R)-oxan-3-yl]pentanoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate is sourced from PubChem (CID 157108333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).