(2R)-2-[[(2S,3S)-3-[(2R)-1-[(3S,4R,5R)-4-[[(2R,5R)-5-[4-[dimethyl(trimethylsilyloxy)silyl]butanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

C49H86N4O10Si2 — CID 158313150

About (2R)-2-[[(2S,3S)-3-[(2R)-1-[(3S,4R,5R)-4-[[(2R,5R)-5-[4-[dimethyl(trimethylsilyloxy)silyl]butanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

(2R)-2-[[(2S,3S)-3-[(2R)-1-[(3S,4R,5R)-4-[[(2R,5R)-5-[4-[dimethyl(trimethylsilyloxy)silyl]butanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 158313150) has the molecular formula C49H86N4O10Si2 and a molecular weight of 947.42 g/mol. Its IUPAC name is (2R)-2-[[(2S,3S)-3-[(2R)-1-[(3S,4R,5R)-4-[[(2R,5R)-5-[4-[dimethyl(trimethylsilyloxy)silyl]butanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S,3S)-3-[(2R)-1-[(3S,4R,5R)-4-[[(2R,5R)-5-[4-[dimethyl(trimethylsilyloxy)silyl]butanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 158313150
• Molecular Formula: C49H86N4O10Si2
• Molecular Weight: 947.42 g/mol
• Exact Mass: 946.59
• IUPAC Name: (2R)-2-[[(2S,3S)-3-[(2R)-1-[(3S,4R,5R)-4-[[(2R,5R)-5-[4-[dimethyl(trimethylsilyloxy)silyl]butanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC[C@@H](C)[C@H]([C@H](CC(=O)N1CCC[C@@H]1[C@@H](OC)[C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@H](CC(=O)[C@@H](C(C)C)N(C)C(=O)CCC[Si](C)(C)O[Si](C)(C)C)C(C)C
• InChI: InChI=1S/C49H86N4O10Si2/c1-17-34(6)45(52(9)48(58)37(32(2)3)30-40(54)44(33(4)5)51(8)42(55)26-22-28-65(15,16)63-64(12,13)14)41(61-10)31-43(56)53-27-21-25-39(53)46(62-11)35(7)47(57)50-38(49(59)60)29-36-23-19-18-20-24-36/h18-20,23-24,32-35,37-39,41,44-46H,17,21-22,25-31H2,1-16H3,(H,50,57)(H,59,60)/t34-,35+,37-,38-,39-,41+,44-,45-,46+/m1/s1
• InChIKey: ZYGSHWNDRNPCSX-GJNLTVEPSA-N
• XLogP: 7.27
• TPSA: 172.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.42
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S,3S)-3-[(2R)-1-[(3S,4R,5R)-4-[[(2R,5R)-5-[4-[dimethyl(trimethylsilyloxy)silyl]butanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2R)-2-[[(2S,3S)-3-[(2R)-1-[(3S,4R,5R)-4-[[(2R,5R)-5-[4-[dimethyl(trimethylsilyloxy)silyl]butanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 158313150) is (2R)-2-[[(2S,3S)-3-[(2R)-1-[(3S,4R,5R)-4-[[(2R,5R)-5-[4-[dimethyl(trimethylsilyloxy)silyl]butanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2R)-2-[[(2S,3S)-3-[(2R)-1-[(3S,4R,5R)-4-[[(2R,5R)-5-[4-[dimethyl(trimethylsilyloxy)silyl]butanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2R)-2-[[(2S,3S)-3-[(2R)-1-[(3S,4R,5R)-4-[[(2R,5R)-5-[4-[dimethyl(trimethylsilyloxy)silyl]butanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is CC[C@@H](C)[C@H]([C@H](CC(=O)N1CCC[C@@H]1[C@@H](OC)[C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@H](CC(=O)[C@@H](C(C)C)N(C)C(=O)CCC[Si](C)(C)O[Si](C)(C)C)C(C)C.

What is the InChIKey of (2R)-2-[[(2S,3S)-3-[(2R)-1-[(3S,4R,5R)-4-[[(2R,5R)-5-[4-[dimethyl(trimethylsilyloxy)silyl]butanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is ZYGSHWNDRNPCSX-GJNLTVEPSA-N. The full InChI is InChI=1S/C49H86N4O10Si2/c1-17-34(6)45(52(9)48(58)37(32(2)3)30-40(54)44(33(4)5)51(8)42(55)26-22-28-65(15,16)63-64(12,13)14)41(61-10)31-43(56)53-27-21-25-39(53)46(62-11)35(7)47(57)50-38(49(59)60)29-36-23-19-18-20-24-36/h18-20,23-24,32-35,37-39,41,44-46H,17,21-22,25-31H2,1-16H3,(H,50,57)(H,59,60)/t34-,35+,37-,38-,39-,41+,44-,45-,46+/m1/s1.

What are the key properties of (2R)-2-[[(2S,3S)-3-[(2R)-1-[(3S,4R,5R)-4-[[(2R,5R)-5-[4-[dimethyl(trimethylsilyloxy)silyl]butanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

(2R)-2-[[(2S,3S)-3-[(2R)-1-[(3S,4R,5R)-4-[[(2R,5R)-5-[4-[dimethyl(trimethylsilyloxy)silyl]butanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 947.42 g/mol, XLogP of 7.27, 28 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S,3S)-3-[(2R)-1-[(3S,4R,5R)-4-[[(2R,5R)-5-[4-[dimethyl(trimethylsilyloxy)silyl]butanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 158313150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).