N-[(2S)-1-[[4-(benzotriazol-1-ylmethylamino)-1-butoxy-3,4-dioxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide

C29H43N7O6 — CID 88930231

About N-[(2S)-1-[[4-(benzotriazol-1-ylmethylamino)-1-butoxy-3,4-dioxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide

N-[(2S)-1-[[4-(benzotriazol-1-ylmethylamino)-1-butoxy-3,4-dioxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide (PubChem CID 88930231) has the molecular formula C29H43N7O6 and a molecular weight of 585.71 g/mol. Its IUPAC name is N-[(2S)-1-[[4-(benzotriazol-1-ylmethylamino)-1-butoxy-3,4-dioxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[4-(benzotriazol-1-ylmethylamino)-1-butoxy-3,4-dioxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
• PubChem CID: 88930231
• Molecular Formula: C29H43N7O6
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.33
• IUPAC Name: N-[(2S)-1-[[4-(benzotriazol-1-ylmethylamino)-1-butoxy-3,4-dioxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
• SMILES: CCCCOCC(NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)C(=O)C(=O)NCn1nnc2ccccc21
• InChI: InChI=1S/C29H43N7O6/c1-2-3-15-42-19-24(26(37)28(39)30-20-36-25-12-8-7-11-22(25)33-34-36)31-27(38)23(18-21-9-5-4-6-10-21)32-29(40)35-13-16-41-17-14-35/h7-8,11-12,21,23-24H,2-6,9-10,13-20H2,1H3,(H,30,39)(H,31,38)(H,32,40)/t23-,24?/m0/s1
• InChIKey: NMDRPVYWCLHFBD-UXMRNZNESA-N
• XLogP: 1.76
• TPSA: 156.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[4-(benzotriazol-1-ylmethylamino)-1-butoxy-3,4-dioxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide?

The IUPAC name of N-[(2S)-1-[[4-(benzotriazol-1-ylmethylamino)-1-butoxy-3,4-dioxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide (CID 88930231) is N-[(2S)-1-[[4-(benzotriazol-1-ylmethylamino)-1-butoxy-3,4-dioxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[4-(benzotriazol-1-ylmethylamino)-1-butoxy-3,4-dioxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide?

The canonical SMILES for N-[(2S)-1-[[4-(benzotriazol-1-ylmethylamino)-1-butoxy-3,4-dioxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide is CCCCOCC(NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)C(=O)C(=O)NCn1nnc2ccccc21.

What is the InChIKey of N-[(2S)-1-[[4-(benzotriazol-1-ylmethylamino)-1-butoxy-3,4-dioxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide?

The InChIKey is NMDRPVYWCLHFBD-UXMRNZNESA-N. The full InChI is InChI=1S/C29H43N7O6/c1-2-3-15-42-19-24(26(37)28(39)30-20-36-25-12-8-7-11-22(25)33-34-36)31-27(38)23(18-21-9-5-4-6-10-21)32-29(40)35-13-16-41-17-14-35/h7-8,11-12,21,23-24H,2-6,9-10,13-20H2,1H3,(H,30,39)(H,31,38)(H,32,40)/t23-,24?/m0/s1.

What are the key properties of N-[(2S)-1-[[4-(benzotriazol-1-ylmethylamino)-1-butoxy-3,4-dioxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide?

N-[(2S)-1-[[4-(benzotriazol-1-ylmethylamino)-1-butoxy-3,4-dioxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide has a molecular weight of 585.71 g/mol, XLogP of 1.76, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[4-(benzotriazol-1-ylmethylamino)-1-butoxy-3,4-dioxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 88930231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).