(2R)-2-[[(2R)-4-methyl-2-[[(2R)-3-(6-methylcyclohexa-1,3-dien-1-yl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C41H63N5O9 — CID 155783202

About (2R)-2-[[(2R)-4-methyl-2-[[(2R)-3-(6-methylcyclohexa-1,3-dien-1-yl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(2R)-2-[[(2R)-4-methyl-2-[[(2R)-3-(6-methylcyclohexa-1,3-dien-1-yl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 155783202) has the molecular formula C41H63N5O9 and a molecular weight of 769.98 g/mol. Its IUPAC name is (2R)-2-[[(2R)-4-methyl-2-[[(2R)-3-(6-methylcyclohexa-1,3-dien-1-yl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-4-methyl-2-[[(2R)-3-(6-methylcyclohexa-1,3-dien-1-yl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• PubChem CID: 155783202
• Molecular Formula: C41H63N5O9
• Molecular Weight: 769.98 g/mol
• Exact Mass: 769.46
• IUPAC Name: (2R)-2-[[(2R)-4-methyl-2-[[(2R)-3-(6-methylcyclohexa-1,3-dien-1-yl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• SMILES: CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CCC1C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C41H63N5O9/c1-26(2)23-31(34(47)43-30(37(50)51)21-15-16-22-42-38(52)54-40(4,5)6)44-36(49)33(25-29-20-14-13-17-27(29)3)45-35(48)32(24-28-18-11-10-12-19-28)46-39(53)55-41(7,8)9/h10-14,18-20,26-27,30-33H,15-17,21-25H2,1-9H3,(H,42,52)(H,43,47)(H,44,49)(H,45,48)(H,46,53)(H,50,51)/t27?,30-,31-,32-,33-/m1/s1
• InChIKey: ZPWMETXQMOINMU-HFWLKLLFSA-N
• XLogP: 5.32
• TPSA: 201.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.98
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-4-methyl-2-[[(2R)-3-(6-methylcyclohexa-1,3-dien-1-yl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The IUPAC name of (2R)-2-[[(2R)-4-methyl-2-[[(2R)-3-(6-methylcyclohexa-1,3-dien-1-yl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 155783202) is (2R)-2-[[(2R)-4-methyl-2-[[(2R)-3-(6-methylcyclohexa-1,3-dien-1-yl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

What is the SMILES notation for (2R)-2-[[(2R)-4-methyl-2-[[(2R)-3-(6-methylcyclohexa-1,3-dien-1-yl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The canonical SMILES for (2R)-2-[[(2R)-4-methyl-2-[[(2R)-3-(6-methylcyclohexa-1,3-dien-1-yl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CCC1C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of (2R)-2-[[(2R)-4-methyl-2-[[(2R)-3-(6-methylcyclohexa-1,3-dien-1-yl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The InChIKey is ZPWMETXQMOINMU-HFWLKLLFSA-N. The full InChI is InChI=1S/C41H63N5O9/c1-26(2)23-31(34(47)43-30(37(50)51)21-15-16-22-42-38(52)54-40(4,5)6)44-36(49)33(25-29-20-14-13-17-27(29)3)45-35(48)32(24-28-18-11-10-12-19-28)46-39(53)55-41(7,8)9/h10-14,18-20,26-27,30-33H,15-17,21-25H2,1-9H3,(H,42,52)(H,43,47)(H,44,49)(H,45,48)(H,46,53)(H,50,51)/t27?,30-,31-,32-,33-/m1/s1.

What are the key properties of (2R)-2-[[(2R)-4-methyl-2-[[(2R)-3-(6-methylcyclohexa-1,3-dien-1-yl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

(2R)-2-[[(2R)-4-methyl-2-[[(2R)-3-(6-methylcyclohexa-1,3-dien-1-yl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 769.98 g/mol, XLogP of 5.32, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R)-4-methyl-2-[[(2R)-3-(6-methylcyclohexa-1,3-dien-1-yl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 155783202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).