methyl 1-[(2R)-2-[[2-[[2-[[(2S)-5-amino-2-[[2-[[(2R,3R)-2-hydroxy-3-iodobutanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

C40H62IN7O10 — CID 88590721

About methyl 1-[(2R)-2-[[2-[[2-[[(2S)-5-amino-2-[[2-[[(2R,3R)-2-hydroxy-3-iodobutanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

methyl 1-[(2R)-2-[[2-[[2-[[(2S)-5-amino-2-[[2-[[(2R,3R)-2-hydroxy-3-iodobutanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate (PubChem CID 88590721) has the molecular formula C40H62IN7O10 and a molecular weight of 927.88 g/mol. Its IUPAC name is methyl 1-[(2R)-2-[[2-[[2-[[(2S)-5-amino-2-[[2-[[(2R,3R)-2-hydroxy-3-iodobutanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[(2R)-2-[[2-[[2-[[(2S)-5-amino-2-[[2-[[(2R,3R)-2-hydroxy-3-iodobutanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 88590721
• Molecular Formula: C40H62IN7O10
• Molecular Weight: 927.88 g/mol
• Exact Mass: 927.36
• IUPAC Name: methyl 1-[(2R)-2-[[2-[[2-[[(2S)-5-amino-2-[[2-[[(2R,3R)-2-hydroxy-3-iodobutanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
• SMILES: CCC(C)C(NC(=O)[C@H](CCC(N)=O)N(C)C(=O)C(CC(C)C)NC(=O)[C@@H](O)[C@@H](C)I)C(=O)NCC(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCCC1C(=O)OC
• InChI: InChI=1S/C40H62IN7O10/c1-9-24(4)33(45-35(52)28(17-18-31(42)49)47(7)38(55)27(20-23(2)3)44-37(54)34(51)25(5)41)36(53)43-22-32(50)46(6)30(21-26-14-11-10-12-15-26)39(56)48-19-13-16-29(48)40(57)58-8/h10-12,14-15,23-25,27-30,33-34,51H,9,13,16-22H2,1-8H3,(H2,42,49)(H,43,53)(H,44,54)(H,45,52)/t24?,25-,27?,28+,29?,30-,33?,34+/m1/s1
• InChIKey: FREBMVBLYNGTMT-MKQVTCAJSA-N
• XLogP: 0.68
• TPSA: 237.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	927.88
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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 1-[(2R)-2-[[2-[[2-[[(2S)-5-amino-2-[[2-[[(2R,3R)-2-hydroxy-3-iodobutanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of methyl 1-[(2R)-2-[[2-[[2-[[(2S)-5-amino-2-[[2-[[(2R,3R)-2-hydroxy-3-iodobutanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate (CID 88590721) is methyl 1-[(2R)-2-[[2-[[2-[[(2S)-5-amino-2-[[2-[[(2R,3R)-2-hydroxy-3-iodobutanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl 1-[(2R)-2-[[2-[[2-[[(2S)-5-amino-2-[[2-[[(2R,3R)-2-hydroxy-3-iodobutanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl 1-[(2R)-2-[[2-[[2-[[(2S)-5-amino-2-[[2-[[(2R,3R)-2-hydroxy-3-iodobutanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate is CCC(C)C(NC(=O)[C@H](CCC(N)=O)N(C)C(=O)C(CC(C)C)NC(=O)[C@@H](O)[C@@H](C)I)C(=O)NCC(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCCC1C(=O)OC.

What is the InChIKey of methyl 1-[(2R)-2-[[2-[[2-[[(2S)-5-amino-2-[[2-[[(2R,3R)-2-hydroxy-3-iodobutanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?

The InChIKey is FREBMVBLYNGTMT-MKQVTCAJSA-N. The full InChI is InChI=1S/C40H62IN7O10/c1-9-24(4)33(45-35(52)28(17-18-31(42)49)47(7)38(55)27(20-23(2)3)44-37(54)34(51)25(5)41)36(53)43-22-32(50)46(6)30(21-26-14-11-10-12-15-26)39(56)48-19-13-16-29(48)40(57)58-8/h10-12,14-15,23-25,27-30,33-34,51H,9,13,16-22H2,1-8H3,(H2,42,49)(H,43,53)(H,44,54)(H,45,52)/t24?,25-,27?,28+,29?,30-,33?,34+/m1/s1.

What are the key properties of methyl 1-[(2R)-2-[[2-[[2-[[(2S)-5-amino-2-[[2-[[(2R,3R)-2-hydroxy-3-iodobutanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?

methyl 1-[(2R)-2-[[2-[[2-[[(2S)-5-amino-2-[[2-[[(2R,3R)-2-hydroxy-3-iodobutanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 927.88 g/mol, XLogP of 0.68, 22 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(2R)-2-[[2-[[2-[[(2S)-5-amino-2-[[2-[[(2R,3R)-2-hydroxy-3-iodobutanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 88590721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).