(3S)-3-amino-4-methoxy-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;tert-butyl N-[(2S)-1-hydroxy-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate

C46H70N8O8 — CID 157189844

About (3S)-3-amino-4-methoxy-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;tert-butyl N-[(2S)-1-hydroxy-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate

(3S)-3-amino-4-methoxy-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;tert-butyl N-[(2S)-1-hydroxy-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate (PubChem CID 157189844) has the molecular formula C46H70N8O8 and a molecular weight of 863.11 g/mol. Its IUPAC name is (3S)-3-amino-4-methoxy-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;tert-butyl N-[(2S)-1-hydroxy-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: (3S)-3-amino-4-methoxy-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;tert-butyl N-[(2S)-1-hydroxy-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
• PubChem CID: 157189844
• Molecular Formula: C46H70N8O8
• Molecular Weight: 863.11 g/mol
• Exact Mass: 862.53
• IUPAC Name: (3S)-3-amino-4-methoxy-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;tert-butyl N-[(2S)-1-hydroxy-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
• SMILES: COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](CO)NC(=O)OC(C)(C)C)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)COC)C2)nc2ccccc21
• InChI: InChI=1S/C25H38N4O5.C21H32N4O3/c1-25(2,3)34-24(32)26-19(17-30)15-22(31)28-12-7-9-18(16-28)23-27-20-10-5-6-11-21(20)29(23)13-8-14-33-4;1-27-12-6-11-25-19-9-4-3-8-18(19)23-21(25)16-7-5-10-24(14-16)20(26)13-17(22)15-28-2/h5-6,10-11,18-19,30H,7-9,12-17H2,1-4H3,(H,26,32);3-4,8-9,16-17H,5-7,10-15,22H2,1-2H3/t18-,19+;16-,17+/m11/s1
• InChIKey: APONVHDQZNTBEE-NJDMBQFLSA-N
• XLogP: 5.20
• TPSA: 188.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.11
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-methoxy-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;tert-butyl N-[(2S)-1-hydroxy-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?

The IUPAC name of (3S)-3-amino-4-methoxy-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;tert-butyl N-[(2S)-1-hydroxy-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate (CID 157189844) is (3S)-3-amino-4-methoxy-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;tert-butyl N-[(2S)-1-hydroxy-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate.

What is the SMILES notation for (3S)-3-amino-4-methoxy-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;tert-butyl N-[(2S)-1-hydroxy-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?

The canonical SMILES for (3S)-3-amino-4-methoxy-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;tert-butyl N-[(2S)-1-hydroxy-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate is COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](CO)NC(=O)OC(C)(C)C)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)COC)C2)nc2ccccc21.

What is the InChIKey of (3S)-3-amino-4-methoxy-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;tert-butyl N-[(2S)-1-hydroxy-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?

The InChIKey is APONVHDQZNTBEE-NJDMBQFLSA-N. The full InChI is InChI=1S/C25H38N4O5.C21H32N4O3/c1-25(2,3)34-24(32)26-19(17-30)15-22(31)28-12-7-9-18(16-28)23-27-20-10-5-6-11-21(20)29(23)13-8-14-33-4;1-27-12-6-11-25-19-9-4-3-8-18(19)23-21(25)16-7-5-10-24(14-16)20(26)13-17(22)15-28-2/h5-6,10-11,18-19,30H,7-9,12-17H2,1-4H3,(H,26,32);3-4,8-9,16-17H,5-7,10-15,22H2,1-2H3/t18-,19+;16-,17+/m11/s1.

What are the key properties of (3S)-3-amino-4-methoxy-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;tert-butyl N-[(2S)-1-hydroxy-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?

(3S)-3-amino-4-methoxy-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;tert-butyl N-[(2S)-1-hydroxy-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate has a molecular weight of 863.11 g/mol, XLogP of 5.20, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4-methoxy-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;tert-butyl N-[(2S)-1-hydroxy-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 157189844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).