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

C45H63N5O9 — CID 155662152

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

methyl (2S)-2-[[(2S)-3-[[(2S)-1-[(E,2R,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]amino]-2-cyclopropyl-3-oxopropanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 155662152) has the molecular formula C45H63N5O9 and a molecular weight of 818.03 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-3-[[(2S)-1-[(E,2R,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]amino]-2-cyclopropyl-3-oxopropanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-3-[[(2S)-1-[(E,2R,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]amino]-2-cyclopropyl-3-oxopropanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
• PubChem CID: 155662152
• Molecular Formula: C45H63N5O9
• Molecular Weight: 818.03 g/mol
• Exact Mass: 817.46
• IUPAC Name: methyl (2S)-2-[[(2S)-3-[[(2S)-1-[(E,2R,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]amino]-2-cyclopropyl-3-oxopropanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
• SMILES: COC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)[C@@H](C(=O)N[C@@H]1CCCN1C(=O)[C@@H](/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C)Cc1ccccc1)C1CC1
• InChI: InChI=1S/C45H63N5O9/c1-30(2)27-35(47-44(56)59-45(3,4)5)24-23-34(28-31-15-9-7-10-16-31)41(53)50-26-14-20-37(50)49-40(52)38(33-21-22-33)39(51)48-36(42(54)57-6)19-13-25-46-43(55)58-29-32-17-11-8-12-18-32/h7-12,15-18,23-24,30,33-38H,13-14,19-22,25-29H2,1-6H3,(H,46,55)(H,47,56)(H,48,51)(H,49,52)/b24-23+/t34-,35+,36-,37-,38-/m0/s1
• InChIKey: MUVUQLKMQLZFND-WVYVNXTHSA-N
• XLogP: 5.80
• TPSA: 181.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.03
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	4
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'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-2-[[(2S)-3-[[(2S)-1-[(E,2R,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]amino]-2-cyclopropyl-3-oxopropanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate (CID 155662152) is methyl (2S)-2-[[(2S)-3-[[(2S)-1-[(E,2R,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]amino]-2-cyclopropyl-3-oxopropanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate.

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

The canonical SMILES for methyl (2S)-2-[[(2S)-3-[[(2S)-1-[(E,2R,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]amino]-2-cyclopropyl-3-oxopropanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate is COC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)[C@@H](C(=O)N[C@@H]1CCCN1C(=O)[C@@H](/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C)Cc1ccccc1)C1CC1.

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

The InChIKey is MUVUQLKMQLZFND-WVYVNXTHSA-N. The full InChI is InChI=1S/C45H63N5O9/c1-30(2)27-35(47-44(56)59-45(3,4)5)24-23-34(28-31-15-9-7-10-16-31)41(53)50-26-14-20-37(50)49-40(52)38(33-21-22-33)39(51)48-36(42(54)57-6)19-13-25-46-43(55)58-29-32-17-11-8-12-18-32/h7-12,15-18,23-24,30,33-38H,13-14,19-22,25-29H2,1-6H3,(H,46,55)(H,47,56)(H,48,51)(H,49,52)/b24-23+/t34-,35+,36-,37-,38-/m0/s1.

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

methyl (2S)-2-[[(2S)-3-[[(2S)-1-[(E,2R,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]amino]-2-cyclopropyl-3-oxopropanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 818.03 g/mol, XLogP of 5.80, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-3-[[(2S)-1-[(E,2R,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]amino]-2-cyclopropyl-3-oxopropanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 155662152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).