methyl (2S)-2-[[(2R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(2-iodopropan-2-yloxycarbonylamino)-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate

C38H61IN4O9 — CID 122626163

About methyl (2S)-2-[[(2R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(2-iodopropan-2-yloxycarbonylamino)-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(2-iodopropan-2-yloxycarbonylamino)-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 122626163) has the molecular formula C38H61IN4O9 and a molecular weight of 844.83 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(2-iodopropan-2-yloxycarbonylamino)-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(2-iodopropan-2-yloxycarbonylamino)-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
• PubChem CID: 122626163
• Molecular Formula: C38H61IN4O9
• Molecular Weight: 844.83 g/mol
• Exact Mass: 844.35
• IUPAC Name: methyl (2S)-2-[[(2R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(2-iodopropan-2-yloxycarbonylamino)-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1C(OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](NC(=O)OC(C)(C)I)C(C)C
• InChI: InChI=1S/C38H61IN4O9/c1-12-24(4)32(42(8)35(46)31(23(2)3)41-37(48)52-38(6,7)39)29(49-9)22-30(44)43-20-16-19-28(43)33(50-10)25(5)34(45)40-27(36(47)51-11)21-26-17-14-13-15-18-26/h13-15,17-18,23-25,27-29,31-33H,12,16,19-22H2,1-11H3,(H,40,45)(H,41,48)/t24-,25+,27-,28-,29+,31-,32-,33?/m0/s1
• InChIKey: QLPORZMITACDKH-PYSXVIBOSA-N
• XLogP: 4.73
• TPSA: 152.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	844.83
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(2-iodopropan-2-yloxycarbonylamino)-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[[(2R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(2-iodopropan-2-yloxycarbonylamino)-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate (CID 122626163) is methyl (2S)-2-[[(2R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(2-iodopropan-2-yloxycarbonylamino)-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[[(2R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(2-iodopropan-2-yloxycarbonylamino)-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[[(2R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(2-iodopropan-2-yloxycarbonylamino)-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1C(OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](NC(=O)OC(C)(C)I)C(C)C.

What is the InChIKey of methyl (2S)-2-[[(2R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(2-iodopropan-2-yloxycarbonylamino)-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The InChIKey is QLPORZMITACDKH-PYSXVIBOSA-N. The full InChI is InChI=1S/C38H61IN4O9/c1-12-24(4)32(42(8)35(46)31(23(2)3)41-37(48)52-38(6,7)39)29(49-9)22-30(44)43-20-16-19-28(43)33(50-10)25(5)34(45)40-27(36(47)51-11)21-26-17-14-13-15-18-26/h13-15,17-18,23-25,27-29,31-33H,12,16,19-22H2,1-11H3,(H,40,45)(H,41,48)/t24-,25+,27-,28-,29+,31-,32-,33?/m0/s1.

What are the key properties of methyl (2S)-2-[[(2R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(2-iodopropan-2-yloxycarbonylamino)-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

methyl (2S)-2-[[(2R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(2-iodopropan-2-yloxycarbonylamino)-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 844.83 g/mol, XLogP of 4.73, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(2-iodopropan-2-yloxycarbonylamino)-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 122626163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).