tert-butyl 4-[3-[(3R)-3-[[(3S)-5-(4-methylpentoxy)-5-oxopent-1-yn-3-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate

C30H49N3O6 — CID 86758028

IUPACtert-butyl 4-[3-[(3R)-3-[[(3S)-5-(4-methylpentoxy)-5-oxopent-1-yn-3-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
SMILESC#C[C@H](CC(=O)OCCCC(C)C)NC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C30H49N3O6/c1-7-25(20-27(35)38-19-9-10-22(2)3)31-28(36)24-11-8-16-33(21-24)26(34)13-12-23-14-17-32(18-15-23)29(37)39-30(4,5)6/h1,22-25H,8-21H2,2-6H3,(H,31,36)/t24-,25-/m1/s1
InChIKeyHKFGMRYXJFDFTR-JWQCQUIFSA-N
MW547.74 g/mol
LogP4.14
Rot. Bonds11

About tert-butyl 4-[3-[(3R)-3-[[(3S)-5-(4-methylpentoxy)-5-oxopent-1-yn-3-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate

tert-butyl 4-[3-[(3R)-3-[[(3S)-5-(4-methylpentoxy)-5-oxopent-1-yn-3-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate (PubChem CID 86758028) has the molecular formula C30H49N3O6 and a molecular weight of 547.74 g/mol. Its IUPAC name is tert-butyl 4-[3-[(3R)-3-[[(3S)-5-(4-methylpentoxy)-5-oxopent-1-yn-3-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(3R)-3-[[(3S)-5-(4-methylpentoxy)-5-oxopent-1-yn-3-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
PubChem CID86758028
Molecular FormulaC30H49N3O6
Molecular Weight547.74 g/mol
Exact Mass547.36
IUPAC Nametert-butyl 4-[3-[(3R)-3-[[(3S)-5-(4-methylpentoxy)-5-oxopent-1-yn-3-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
SMILESC#C[C@H](CC(=O)OCCCC(C)C)NC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C30H49N3O6/c1-7-25(20-27(35)38-19-9-10-22(2)3)31-28(36)24-11-8-16-33(21-24)26(34)13-12-23-14-17-32(18-15-23)29(37)39-30(4,5)6/h1,22-25H,8-21H2,2-6H3,(H,31,36)/t24-,25-/m1/s1
InChIKeyHKFGMRYXJFDFTR-JWQCQUIFSA-N
XLogP4.14
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.74
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[3-[(3R)-3-[[(3S)-5-(4-methylpentoxy)-5-oxopent-1-yn-3-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(3R)-3-[[(3S)-5-(4-methylpentoxy)-5-oxopent-1-yn-3-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(3R)-3-[[(3S)-5-(4-methylpentoxy)-5-oxopent-1-yn-3-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate (CID 86758028) is tert-butyl 4-[3-[(3R)-3-[[(3S)-5-(4-methylpentoxy)-5-oxopent-1-yn-3-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(3R)-3-[[(3S)-5-(4-methylpentoxy)-5-oxopent-1-yn-3-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(3R)-3-[[(3S)-5-(4-methylpentoxy)-5-oxopent-1-yn-3-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is C#C[C@H](CC(=O)OCCCC(C)C)NC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 4-[3-[(3R)-3-[[(3S)-5-(4-methylpentoxy)-5-oxopent-1-yn-3-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?
The InChIKey is HKFGMRYXJFDFTR-JWQCQUIFSA-N. The full InChI is InChI=1S/C30H49N3O6/c1-7-25(20-27(35)38-19-9-10-22(2)3)31-28(36)24-11-8-16-33(21-24)26(34)13-12-23-14-17-32(18-15-23)29(37)39-30(4,5)6/h1,22-25H,8-21H2,2-6H3,(H,31,36)/t24-,25-/m1/s1.
What are the key properties of tert-butyl 4-[3-[(3R)-3-[[(3S)-5-(4-methylpentoxy)-5-oxopent-1-yn-3-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[(3R)-3-[[(3S)-5-(4-methylpentoxy)-5-oxopent-1-yn-3-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate has a molecular weight of 547.74 g/mol, XLogP of 4.14, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(3R)-3-[[(3S)-5-(4-methylpentoxy)-5-oxopent-1-yn-3-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 86758028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).