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

C34H56N4O6S — CID 155471241

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

methyl 2-[[(2R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanethioyl]amino]-3-phenylpropanoate (PubChem CID 155471241) has the molecular formula C34H56N4O6S and a molecular weight of 648.91 g/mol. Its IUPAC name is methyl 2-[[(2R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanethioyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[[(2R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanethioyl]amino]-3-phenylpropanoate
• PubChem CID: 155471241
• Molecular Formula: C34H56N4O6S
• Molecular Weight: 648.91 g/mol
• Exact Mass: 648.39
• IUPAC Name: methyl 2-[[(2R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanethioyl]amino]-3-phenylpropanoate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1C(OC)[C@@H](C)C(=S)NC(Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](N)C(C)C
• InChI: InChI=1S/C34H56N4O6S/c1-10-22(4)30(37(6)33(40)29(35)21(2)3)27(42-7)20-28(39)38-18-14-17-26(38)31(43-8)23(5)32(45)36-25(34(41)44-9)19-24-15-12-11-13-16-24/h11-13,15-16,21-23,25-27,29-31H,10,14,17-20,35H2,1-9H3,(H,36,45)/t22-,23+,25?,26-,27+,29-,30-,31?/m0/s1
• InChIKey: ACDCETSJOZSFHF-LPHWFACPSA-N
• XLogP: 3.59
• TPSA: 123.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.91
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[(2R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanethioyl]amino]-3-phenylpropanoate (CID 155471241) is methyl 2-[[(2R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanethioyl]amino]-3-phenylpropanoate.

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

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

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

The InChIKey is ACDCETSJOZSFHF-LPHWFACPSA-N. The full InChI is InChI=1S/C34H56N4O6S/c1-10-22(4)30(37(6)33(40)29(35)21(2)3)27(42-7)20-28(39)38-18-14-17-26(38)31(43-8)23(5)32(45)36-25(34(41)44-9)19-24-15-12-11-13-16-24/h11-13,15-16,21-23,25-27,29-31H,10,14,17-20,35H2,1-9H3,(H,36,45)/t22-,23+,25?,26-,27+,29-,30-,31?/m0/s1.

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

methyl 2-[[(2R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanethioyl]amino]-3-phenylpropanoate has a molecular weight of 648.91 g/mol, XLogP of 3.59, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanethioyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 155471241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).