ditert-butyl (2R)-2-[[(2S)-6-[[(2S)-2-[[5-(aminomethyl)pyridine-2-carbonyl]amino]-3-quinolin-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

C43H61N7O9 — CID 155588158

About ditert-butyl (2R)-2-[[(2S)-6-[[(2S)-2-[[5-(aminomethyl)pyridine-2-carbonyl]amino]-3-quinolin-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

ditert-butyl (2R)-2-[[(2S)-6-[[(2S)-2-[[5-(aminomethyl)pyridine-2-carbonyl]amino]-3-quinolin-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (PubChem CID 155588158) has the molecular formula C43H61N7O9 and a molecular weight of 820.00 g/mol. Its IUPAC name is ditert-butyl (2R)-2-[[(2S)-6-[[(2S)-2-[[5-(aminomethyl)pyridine-2-carbonyl]amino]-3-quinolin-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2R)-2-[[(2S)-6-[[(2S)-2-[[5-(aminomethyl)pyridine-2-carbonyl]amino]-3-quinolin-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• PubChem CID: 155588158
• Molecular Formula: C43H61N7O9
• Molecular Weight: 820.00 g/mol
• Exact Mass: 819.45
• IUPAC Name: ditert-butyl (2R)-2-[[(2S)-6-[[(2S)-2-[[5-(aminomethyl)pyridine-2-carbonyl]amino]-3-quinolin-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• SMILES: CC(C)(C)OC(=O)CC[C@@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2n1)NC(=O)c1ccc(CN)cn1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C43H61N7O9/c1-41(2,3)57-35(51)22-21-33(39(55)59-43(7,8)9)50-40(56)49-32(38(54)58-42(4,5)6)16-12-13-23-45-36(52)34(48-37(53)31-20-17-27(25-44)26-46-31)24-29-19-18-28-14-10-11-15-30(28)47-29/h10-11,14-15,17-20,26,32-34H,12-13,16,21-25,44H2,1-9H3,(H,45,52)(H,48,53)(H2,49,50,56)/t32-,33+,34-/m0/s1
• InChIKey: XFUOWLRVNSNJDK-GMTSZFNJSA-N
• XLogP: 4.56
• TPSA: 230.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.00
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R)-2-[[(2S)-6-[[(2S)-2-[[5-(aminomethyl)pyridine-2-carbonyl]amino]-3-quinolin-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The IUPAC name of ditert-butyl (2R)-2-[[(2S)-6-[[(2S)-2-[[5-(aminomethyl)pyridine-2-carbonyl]amino]-3-quinolin-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (CID 155588158) is ditert-butyl (2R)-2-[[(2S)-6-[[(2S)-2-[[5-(aminomethyl)pyridine-2-carbonyl]amino]-3-quinolin-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

What is the SMILES notation for ditert-butyl (2R)-2-[[(2S)-6-[[(2S)-2-[[5-(aminomethyl)pyridine-2-carbonyl]amino]-3-quinolin-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The canonical SMILES for ditert-butyl (2R)-2-[[(2S)-6-[[(2S)-2-[[5-(aminomethyl)pyridine-2-carbonyl]amino]-3-quinolin-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is CC(C)(C)OC(=O)CC[C@@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2n1)NC(=O)c1ccc(CN)cn1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl (2R)-2-[[(2S)-6-[[(2S)-2-[[5-(aminomethyl)pyridine-2-carbonyl]amino]-3-quinolin-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The InChIKey is XFUOWLRVNSNJDK-GMTSZFNJSA-N. The full InChI is InChI=1S/C43H61N7O9/c1-41(2,3)57-35(51)22-21-33(39(55)59-43(7,8)9)50-40(56)49-32(38(54)58-42(4,5)6)16-12-13-23-45-36(52)34(48-37(53)31-20-17-27(25-44)26-46-31)24-29-19-18-28-14-10-11-15-30(28)47-29/h10-11,14-15,17-20,26,32-34H,12-13,16,21-25,44H2,1-9H3,(H,45,52)(H,48,53)(H2,49,50,56)/t32-,33+,34-/m0/s1.

What are the key properties of ditert-butyl (2R)-2-[[(2S)-6-[[(2S)-2-[[5-(aminomethyl)pyridine-2-carbonyl]amino]-3-quinolin-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

ditert-butyl (2R)-2-[[(2S)-6-[[(2S)-2-[[5-(aminomethyl)pyridine-2-carbonyl]amino]-3-quinolin-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate has a molecular weight of 820.00 g/mol, XLogP of 4.56, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2R)-2-[[(2S)-6-[[(2S)-2-[[5-(aminomethyl)pyridine-2-carbonyl]amino]-3-quinolin-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 155588158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).