N-[(4R)-5-[[(2R,5R)-8-(diaminomethylideneamino)-5-[[(2S)-3-(1H-indol-3-yl)-1-(octylamino)-1-oxopropan-2-yl]carbamoyl]-3-oxo-1-phenyloctan-2-yl]amino]-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]benzamide

C51H66N10O6 — CID 159669998

About N-[(4R)-5-[[(2R,5R)-8-(diaminomethylideneamino)-5-[[(2S)-3-(1H-indol-3-yl)-1-(octylamino)-1-oxopropan-2-yl]carbamoyl]-3-oxo-1-phenyloctan-2-yl]amino]-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]benzamide

N-[(4R)-5-[[(2R,5R)-8-(diaminomethylideneamino)-5-[[(2S)-3-(1H-indol-3-yl)-1-(octylamino)-1-oxopropan-2-yl]carbamoyl]-3-oxo-1-phenyloctan-2-yl]amino]-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]benzamide (PubChem CID 159669998) has the molecular formula C51H66N10O6 and a molecular weight of 915.15 g/mol. Its IUPAC name is N-[(4R)-5-[[(2R,5R)-8-(diaminomethylideneamino)-5-[[(2S)-3-(1H-indol-3-yl)-1-(octylamino)-1-oxopropan-2-yl]carbamoyl]-3-oxo-1-phenyloctan-2-yl]amino]-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]benzamide.

Molecular Properties

• Compound Name: N-[(4R)-5-[[(2R,5R)-8-(diaminomethylideneamino)-5-[[(2S)-3-(1H-indol-3-yl)-1-(octylamino)-1-oxopropan-2-yl]carbamoyl]-3-oxo-1-phenyloctan-2-yl]amino]-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]benzamide
• PubChem CID: 159669998
• Molecular Formula: C51H66N10O6
• Molecular Weight: 915.15 g/mol
• Exact Mass: 914.52
• IUPAC Name: N-[(4R)-5-[[(2R,5R)-8-(diaminomethylideneamino)-5-[[(2S)-3-(1H-indol-3-yl)-1-(octylamino)-1-oxopropan-2-yl]carbamoyl]-3-oxo-1-phenyloctan-2-yl]amino]-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]benzamide
• SMILES: CCCCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CNC(=O)c1ccccc1)Cc1cnc[nH]1
• InChI: InChI=1S/C51H66N10O6/c1-2-3-4-5-6-15-24-55-50(67)45(29-39-31-57-43-23-14-13-22-42(39)43)61-48(65)37(21-16-25-56-51(52)53)30-46(63)44(26-35-17-9-7-10-18-35)60-49(66)38(27-40-32-54-34-59-40)28-41(62)33-58-47(64)36-19-11-8-12-20-36/h7-14,17-20,22-23,31-32,34,37-38,44-45,57H,2-6,15-16,21,24-30,33H2,1H3,(H,54,59)(H,55,67)(H,58,64)(H,60,66)(H,61,65)(H4,52,53,56)/t37-,38-,44-,45+/m1/s1
• InChIKey: MTWMMCUYCWJLJN-IXGMWNLZSA-N
• XLogP: 5.00
• TPSA: 259.41 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 30
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.15
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-5-[[(2R,5R)-8-(diaminomethylideneamino)-5-[[(2S)-3-(1H-indol-3-yl)-1-(octylamino)-1-oxopropan-2-yl]carbamoyl]-3-oxo-1-phenyloctan-2-yl]amino]-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]benzamide?

The IUPAC name of N-[(4R)-5-[[(2R,5R)-8-(diaminomethylideneamino)-5-[[(2S)-3-(1H-indol-3-yl)-1-(octylamino)-1-oxopropan-2-yl]carbamoyl]-3-oxo-1-phenyloctan-2-yl]amino]-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]benzamide (CID 159669998) is N-[(4R)-5-[[(2R,5R)-8-(diaminomethylideneamino)-5-[[(2S)-3-(1H-indol-3-yl)-1-(octylamino)-1-oxopropan-2-yl]carbamoyl]-3-oxo-1-phenyloctan-2-yl]amino]-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]benzamide.

What is the SMILES notation for N-[(4R)-5-[[(2R,5R)-8-(diaminomethylideneamino)-5-[[(2S)-3-(1H-indol-3-yl)-1-(octylamino)-1-oxopropan-2-yl]carbamoyl]-3-oxo-1-phenyloctan-2-yl]amino]-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]benzamide?

The canonical SMILES for N-[(4R)-5-[[(2R,5R)-8-(diaminomethylideneamino)-5-[[(2S)-3-(1H-indol-3-yl)-1-(octylamino)-1-oxopropan-2-yl]carbamoyl]-3-oxo-1-phenyloctan-2-yl]amino]-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]benzamide is CCCCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CNC(=O)c1ccccc1)Cc1cnc[nH]1.

What is the InChIKey of N-[(4R)-5-[[(2R,5R)-8-(diaminomethylideneamino)-5-[[(2S)-3-(1H-indol-3-yl)-1-(octylamino)-1-oxopropan-2-yl]carbamoyl]-3-oxo-1-phenyloctan-2-yl]amino]-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]benzamide?

The InChIKey is MTWMMCUYCWJLJN-IXGMWNLZSA-N. The full InChI is InChI=1S/C51H66N10O6/c1-2-3-4-5-6-15-24-55-50(67)45(29-39-31-57-43-23-14-13-22-42(39)43)61-48(65)37(21-16-25-56-51(52)53)30-46(63)44(26-35-17-9-7-10-18-35)60-49(66)38(27-40-32-54-34-59-40)28-41(62)33-58-47(64)36-19-11-8-12-20-36/h7-14,17-20,22-23,31-32,34,37-38,44-45,57H,2-6,15-16,21,24-30,33H2,1H3,(H,54,59)(H,55,67)(H,58,64)(H,60,66)(H,61,65)(H4,52,53,56)/t37-,38-,44-,45+/m1/s1.

What are the key properties of N-[(4R)-5-[[(2R,5R)-8-(diaminomethylideneamino)-5-[[(2S)-3-(1H-indol-3-yl)-1-(octylamino)-1-oxopropan-2-yl]carbamoyl]-3-oxo-1-phenyloctan-2-yl]amino]-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]benzamide?

N-[(4R)-5-[[(2R,5R)-8-(diaminomethylideneamino)-5-[[(2S)-3-(1H-indol-3-yl)-1-(octylamino)-1-oxopropan-2-yl]carbamoyl]-3-oxo-1-phenyloctan-2-yl]amino]-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]benzamide has a molecular weight of 915.15 g/mol, XLogP of 5.00, 30 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R)-5-[[(2R,5R)-8-(diaminomethylideneamino)-5-[[(2S)-3-(1H-indol-3-yl)-1-(octylamino)-1-oxopropan-2-yl]carbamoyl]-3-oxo-1-phenyloctan-2-yl]amino]-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]benzamide is sourced from PubChem (CID 159669998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).