(2R)-6-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C43H71N5O9 — CID 137489665

About (2R)-6-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(2R)-6-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 137489665) has the molecular formula C43H71N5O9 and a molecular weight of 802.07 g/mol. Its IUPAC name is (2R)-6-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2R)-6-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• PubChem CID: 137489665
• Molecular Formula: C43H71N5O9
• Molecular Weight: 802.07 g/mol
• Exact Mass: 801.53
• IUPAC Name: (2R)-6-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• SMILES: C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)NCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C43H71N5O9/c1-27(2)31(26-28(3)34(49)44-25-21-20-24-30(37(52)53)45-38(54)56-41(7,8)9)47(15)36(51)32(40(4,5)6)46-35(50)33(48(16)39(55)57-42(10,11)12)43(13,14)29-22-18-17-19-23-29/h17-19,22-23,26-27,30-33H,20-21,24-25H2,1-16H3,(H,44,49)(H,45,54)(H,46,50)(H,52,53)/b28-26+/t30-,31-,32-,33-/m1/s1
• InChIKey: FPLRNYDVQJAQKV-DTVCECKDSA-N
• XLogP: 6.42
• TPSA: 183.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.07
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-6-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The IUPAC name of (2R)-6-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 137489665) is (2R)-6-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

What is the SMILES notation for (2R)-6-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The canonical SMILES for (2R)-6-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)NCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of (2R)-6-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The InChIKey is FPLRNYDVQJAQKV-DTVCECKDSA-N. The full InChI is InChI=1S/C43H71N5O9/c1-27(2)31(26-28(3)34(49)44-25-21-20-24-30(37(52)53)45-38(54)56-41(7,8)9)47(15)36(51)32(40(4,5)6)46-35(50)33(48(16)39(55)57-42(10,11)12)43(13,14)29-22-18-17-19-23-29/h17-19,22-23,26-27,30-33H,20-21,24-25H2,1-16H3,(H,44,49)(H,45,54)(H,46,50)(H,52,53)/b28-26+/t30-,31-,32-,33-/m1/s1.

What are the key properties of (2R)-6-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

(2R)-6-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 802.07 g/mol, XLogP of 6.42, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 137489665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).