tert-butyl N-[(2S)-2-(9H-fluoren-9-ylamino)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]carbamate

C38H47N5O4 — CID 123430768

About tert-butyl N-[(2S)-2-(9H-fluoren-9-ylamino)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]carbamate

tert-butyl N-[(2S)-2-(9H-fluoren-9-ylamino)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]carbamate (PubChem CID 123430768) has the molecular formula C38H47N5O4 and a molecular weight of 637.83 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(9H-fluoren-9-ylamino)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-2-(9H-fluoren-9-ylamino)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]carbamate
• PubChem CID: 123430768
• Molecular Formula: C38H47N5O4
• Molecular Weight: 637.83 g/mol
• Exact Mass: 637.36
• IUPAC Name: tert-butyl N-[(2S)-2-(9H-fluoren-9-ylamino)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]carbamate
• SMILES: COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](CNC(=O)OC(C)(C)C)NC3c4ccccc4-c4ccccc43)C2)nc2ccccc21
• InChI: InChI=1S/C38H47N5O4/c1-38(2,3)47-37(45)39-24-27(40-35-30-16-7-5-14-28(30)29-15-6-8-17-31(29)35)23-34(44)42-20-11-13-26(25-42)36-41-32-18-9-10-19-33(32)43(36)21-12-22-46-4/h5-10,14-19,26-27,35,40H,11-13,20-25H2,1-4H3,(H,39,45)/t26-,27+/m1/s1
• InChIKey: LTLZZVYMJCMJPN-SXOMAYOGSA-N
• XLogP: 6.42
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.83
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(2S)-2-(9H-fluoren-9-ylamino)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-2-(9H-fluoren-9-ylamino)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]carbamate (CID 123430768) is tert-butyl N-[(2S)-2-(9H-fluoren-9-ylamino)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-2-(9H-fluoren-9-ylamino)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-2-(9H-fluoren-9-ylamino)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]carbamate is COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](CNC(=O)OC(C)(C)C)NC3c4ccccc4-c4ccccc43)C2)nc2ccccc21.

What is the InChIKey of tert-butyl N-[(2S)-2-(9H-fluoren-9-ylamino)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]carbamate?

The InChIKey is LTLZZVYMJCMJPN-SXOMAYOGSA-N. The full InChI is InChI=1S/C38H47N5O4/c1-38(2,3)47-37(45)39-24-27(40-35-30-16-7-5-14-28(30)29-15-6-8-17-31(29)35)23-34(44)42-20-11-13-26(25-42)36-41-32-18-9-10-19-33(32)43(36)21-12-22-46-4/h5-10,14-19,26-27,35,40H,11-13,20-25H2,1-4H3,(H,39,45)/t26-,27+/m1/s1.

What are the key properties of tert-butyl N-[(2S)-2-(9H-fluoren-9-ylamino)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]carbamate?

tert-butyl N-[(2S)-2-(9H-fluoren-9-ylamino)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]carbamate has a molecular weight of 637.83 g/mol, XLogP of 6.42, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-2-(9H-fluoren-9-ylamino)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]carbamate is sourced from PubChem (CID 123430768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).