(2S)-2-[[(2S)-3-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]amino]-2-methyl-3-oxopropanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid

C42H59N5O9 — CID 155662132

About (2S)-2-[[(2S)-3-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]amino]-2-methyl-3-oxopropanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid

(2S)-2-[[(2S)-3-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]amino]-2-methyl-3-oxopropanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 155662132) has the molecular formula C42H59N5O9 and a molecular weight of 777.96 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]amino]-2-methyl-3-oxopropanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-3-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]amino]-2-methyl-3-oxopropanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid
• PubChem CID: 155662132
• Molecular Formula: C42H59N5O9
• Molecular Weight: 777.96 g/mol
• Exact Mass: 777.43
• IUPAC Name: (2S)-2-[[(2S)-3-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]amino]-2-methyl-3-oxopropanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid
• SMILES: CC(C)C[C@@H](/C=C/[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1NC(=O)[C@@H](C)C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C42H59N5O9/c1-28(2)25-33(44-41(54)56-42(4,5)6)22-21-32(26-30-15-9-7-10-16-30)38(50)47-24-14-20-35(47)46-37(49)29(3)36(48)45-34(39(51)52)19-13-23-43-40(53)55-27-31-17-11-8-12-18-31/h7-12,15-18,21-22,28-29,32-35H,13-14,19-20,23-27H2,1-6H3,(H,43,53)(H,44,54)(H,45,48)(H,46,49)(H,51,52)/b22-21+/t29-,32+,33+,34-,35-/m0/s1
• InChIKey: GMSUQSIOIYBWAP-JUFKCDKXSA-N
• XLogP: 5.32
• TPSA: 192.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.96
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]amino]-2-methyl-3-oxopropanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-3-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]amino]-2-methyl-3-oxopropanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid (CID 155662132) is (2S)-2-[[(2S)-3-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]amino]-2-methyl-3-oxopropanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-3-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]amino]-2-methyl-3-oxopropanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-3-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]amino]-2-methyl-3-oxopropanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid is CC(C)C[C@@H](/C=C/[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1NC(=O)[C@@H](C)C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)O)NC(=O)OC(C)(C)C.

What is the InChIKey of (2S)-2-[[(2S)-3-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]amino]-2-methyl-3-oxopropanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid?

The InChIKey is GMSUQSIOIYBWAP-JUFKCDKXSA-N. The full InChI is InChI=1S/C42H59N5O9/c1-28(2)25-33(44-41(54)56-42(4,5)6)22-21-32(26-30-15-9-7-10-16-30)38(50)47-24-14-20-35(47)46-37(49)29(3)36(48)45-34(39(51)52)19-13-23-43-40(53)55-27-31-17-11-8-12-18-31/h7-12,15-18,21-22,28-29,32-35H,13-14,19-20,23-27H2,1-6H3,(H,43,53)(H,44,54)(H,45,48)(H,46,49)(H,51,52)/b22-21+/t29-,32+,33+,34-,35-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-3-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]amino]-2-methyl-3-oxopropanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid?

(2S)-2-[[(2S)-3-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]amino]-2-methyl-3-oxopropanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 777.96 g/mol, XLogP of 5.32, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-3-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]amino]-2-methyl-3-oxopropanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 155662132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).