tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-(2-iodoethoxy)-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate

C30H45IN4O7 — CID 130369324

About tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-(2-iodoethoxy)-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate

tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-(2-iodoethoxy)-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate (PubChem CID 130369324) has the molecular formula C30H45IN4O7 and a molecular weight of 700.62 g/mol. Its IUPAC name is tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-(2-iodoethoxy)-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-(2-iodoethoxy)-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
• PubChem CID: 130369324
• Molecular Formula: C30H45IN4O7
• Molecular Weight: 700.62 g/mol
• Exact Mass: 700.23
• IUPAC Name: tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-(2-iodoethoxy)-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
• SMILES: COC(=O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1)c1cncc(OCCI)c1
• InChI: InChI=1S/C30H45IN4O7/c1-30(2,3)42-29(39)34-13-9-21(10-14-34)7-8-26(36)35-12-5-6-22(20-35)28(38)33-25(17-27(37)40-4)23-16-24(19-32-18-23)41-15-11-31/h16,18-19,21-22,25H,5-15,17,20H2,1-4H3,(H,33,38)/t22-,25+/m1/s1
• InChIKey: SQVQKRDDNWYVHO-RDGATRHJSA-N
• XLogP: 4.28
• TPSA: 127.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.62
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-(2-iodoethoxy)-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-(2-iodoethoxy)-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate (CID 130369324) is tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-(2-iodoethoxy)-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-(2-iodoethoxy)-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-(2-iodoethoxy)-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is COC(=O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1)c1cncc(OCCI)c1.

What is the InChIKey of tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-(2-iodoethoxy)-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

The InChIKey is SQVQKRDDNWYVHO-RDGATRHJSA-N. The full InChI is InChI=1S/C30H45IN4O7/c1-30(2,3)42-29(39)34-13-9-21(10-14-34)7-8-26(36)35-12-5-6-22(20-35)28(38)33-25(17-27(37)40-4)23-16-24(19-32-18-23)41-15-11-31/h16,18-19,21-22,25H,5-15,17,20H2,1-4H3,(H,33,38)/t22-,25+/m1/s1.

What are the key properties of tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-(2-iodoethoxy)-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-(2-iodoethoxy)-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate has a molecular weight of 700.62 g/mol, XLogP of 4.28, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-(2-iodoethoxy)-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 130369324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).