tert-butyl N-[(5R)-5-[[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-6-[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethylamino]-6-oxohexyl]carbamate

C51H74N8O7 — CID 59860624

About tert-butyl N-[(5R)-5-[[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-6-[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethylamino]-6-oxohexyl]carbamate

tert-butyl N-[(5R)-5-[[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-6-[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethylamino]-6-oxohexyl]carbamate (PubChem CID 59860624) has the molecular formula C51H74N8O7 and a molecular weight of 911.20 g/mol. Its IUPAC name is tert-butyl N-[(5R)-5-[[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-6-[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethylamino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5R)-5-[[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-6-[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethylamino]-6-oxohexyl]carbamate
• PubChem CID: 59860624
• Molecular Formula: C51H74N8O7
• Molecular Weight: 911.20 g/mol
• Exact Mass: 910.57
• IUPAC Name: tert-butyl N-[(5R)-5-[[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-6-[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethylamino]-6-oxohexyl]carbamate
• SMILES: C/N=C(\N)NCCC[C@@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)NCCOc1ccc2ccccc2c1-c1c(OCCC(C)C)ccc2ccccc12
• InChI: InChI=1S/C51H74N8O7/c1-33(2)26-30-64-42-24-22-35-16-9-11-18-37(35)44(42)45-38-19-12-10-17-36(38)23-25-43(45)65-31-29-55-47(61)40(20-13-14-27-57-50(63)66-51(5,6)7)59-48(62)41(21-15-28-56-49(53)54-8)58-46(60)39(52)32-34(3)4/h9-12,16-19,22-25,33-34,39-41H,13-15,20-21,26-32,52H2,1-8H3,(H,55,61)(H,57,63)(H,58,60)(H,59,62)(H3,53,54,56)/t39-,40-,41-/m1/s1
• InChIKey: MQIVNVLBCPYYPU-MHEUVVKCSA-N
• XLogP: 6.93
• TPSA: 220.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.20
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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 tert-butyl N-[(5R)-5-[[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-6-[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethylamino]-6-oxohexyl]carbamate?

The IUPAC name of tert-butyl N-[(5R)-5-[[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-6-[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethylamino]-6-oxohexyl]carbamate (CID 59860624) is tert-butyl N-[(5R)-5-[[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-6-[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethylamino]-6-oxohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(5R)-5-[[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-6-[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethylamino]-6-oxohexyl]carbamate?

The canonical SMILES for tert-butyl N-[(5R)-5-[[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-6-[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethylamino]-6-oxohexyl]carbamate is C/N=C(\N)NCCC[C@@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)NCCOc1ccc2ccccc2c1-c1c(OCCC(C)C)ccc2ccccc12.

What is the InChIKey of tert-butyl N-[(5R)-5-[[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-6-[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethylamino]-6-oxohexyl]carbamate?

The InChIKey is MQIVNVLBCPYYPU-MHEUVVKCSA-N. The full InChI is InChI=1S/C51H74N8O7/c1-33(2)26-30-64-42-24-22-35-16-9-11-18-37(35)44(42)45-38-19-12-10-17-36(38)23-25-43(45)65-31-29-55-47(61)40(20-13-14-27-57-50(63)66-51(5,6)7)59-48(62)41(21-15-28-56-49(53)54-8)58-46(60)39(52)32-34(3)4/h9-12,16-19,22-25,33-34,39-41H,13-15,20-21,26-32,52H2,1-8H3,(H,55,61)(H,57,63)(H,58,60)(H,59,62)(H3,53,54,56)/t39-,40-,41-/m1/s1.

What are the key properties of tert-butyl N-[(5R)-5-[[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-6-[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethylamino]-6-oxohexyl]carbamate?

tert-butyl N-[(5R)-5-[[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-6-[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethylamino]-6-oxohexyl]carbamate has a molecular weight of 911.20 g/mol, XLogP of 6.93, 25 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5R)-5-[[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-6-[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethylamino]-6-oxohexyl]carbamate is sourced from PubChem (CID 59860624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).