methyl (2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C42H63N5O9 — CID 162525217

About methyl (2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

methyl (2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 162525217) has the molecular formula C42H63N5O9 and a molecular weight of 781.99 g/mol. Its IUPAC name is methyl (2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• PubChem CID: 162525217
• Molecular Formula: C42H63N5O9
• Molecular Weight: 781.99 g/mol
• Exact Mass: 781.46
• IUPAC Name: methyl (2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• SMILES: COC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OC(C)(C)C)[C@H](C)c1ccccc1
• InChI: InChI=1S/C42H63N5O9/c1-27(2)25-32(35(48)44-31(38(51)54-10)23-17-18-24-43-39(52)55-41(4,5)6)45-36(49)33(26-29-19-13-11-14-20-29)46-37(50)34(47-40(53)56-42(7,8)9)28(3)30-21-15-12-16-22-30/h11-16,19-22,27-28,31-34H,17-18,23-26H2,1-10H3,(H,43,52)(H,44,48)(H,45,49)(H,46,50)(H,47,53)/t28-,31-,32-,33-,34-/m1/s1
• InChIKey: LIEYBYKAVDZFAK-BNNJPYFFSA-N
• XLogP: 5.29
• TPSA: 190.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.99
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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 methyl (2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The IUPAC name of methyl (2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 162525217) is methyl (2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

What is the SMILES notation for methyl (2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The canonical SMILES for methyl (2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is COC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OC(C)(C)C)[C@H](C)c1ccccc1.

What is the InChIKey of methyl (2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The InChIKey is LIEYBYKAVDZFAK-BNNJPYFFSA-N. The full InChI is InChI=1S/C42H63N5O9/c1-27(2)25-32(35(48)44-31(38(51)54-10)23-17-18-24-43-39(52)55-41(4,5)6)45-36(49)33(26-29-19-13-11-14-20-29)46-37(50)34(47-40(53)56-42(7,8)9)28(3)30-21-15-12-16-22-30/h11-16,19-22,27-28,31-34H,17-18,23-26H2,1-10H3,(H,43,52)(H,44,48)(H,45,49)(H,46,50)(H,47,53)/t28-,31-,32-,33-,34-/m1/s1.

What are the key properties of methyl (2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

methyl (2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 781.99 g/mol, XLogP of 5.29, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 162525217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).