(2R)-2-[[(2S,3S)-3-[(2R)-1-[(3S,4R,5R)-4-[[(2R,5R)-5-[4-[[dimethyl-[3-(2-oxopentyl)phenyl]silyl]oxy-dimethylsilyl]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

C59H96N4O11Si2 — CID 158361037

About (2R)-2-[[(2S,3S)-3-[(2R)-1-[(3S,4R,5R)-4-[[(2R,5R)-5-[4-[[dimethyl-[3-(2-oxopentyl)phenyl]silyl]oxy-dimethylsilyl]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-[3-(2-oxopentyl)phenyl]silyl]oxy-dimethylsilyl]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 158361037) has the molecular formula C59H96N4O11Si2 and a molecular weight of 1093.61 g/mol. Its IUPAC name is (2R)-2-[[(2S,3S)-3-[(2R)-1-[(3S,4R,5R)-4-[[(2R,5R)-5-[4-[[dimethyl-[3-(2-oxopentyl)phenyl]silyl]oxy-dimethylsilyl]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-[3-(2-oxopentyl)phenyl]silyl]oxy-dimethylsilyl]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: 158361037
• Molecular Formula: C59H96N4O11Si2
• Molecular Weight: 1093.61 g/mol
• Exact Mass: 1092.66
• IUPAC Name: (2R)-2-[[(2S,3S)-3-[(2R)-1-[(3S,4R,5R)-4-[[(2R,5R)-5-[4-[[dimethyl-[3-(2-oxopentyl)phenyl]silyl]oxy-dimethylsilyl]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: CCCC(=O)Cc1cccc([Si](C)(C)O[Si](C)(C)CCCC(=O)N(C)[C@@H](C(=O)C[C@@H](C(=O)N(C)[C@H]([C@H](C)CC)[C@H](CC(=O)N2CCC[C@@H]2[C@@H](OC)[C@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)O)OC)C(C)C)C(C)C)c1
• InChI: InChI=1S/C59H96N4O11Si2/c1-17-25-45(64)34-44-28-22-29-46(35-44)76(15,16)74-75(13,14)33-24-31-52(66)61(9)54(40(5)6)50(65)37-47(39(3)4)58(69)62(10)55(41(7)18-2)51(72-11)38-53(67)63-32-23-30-49(63)56(73-12)42(8)57(68)60-48(59(70)71)36-43-26-20-19-21-27-43/h19-22,26-29,35,39-42,47-49,51,54-56H,17-18,23-25,30-34,36-38H2,1-16H3,(H,60,68)(H,70,71)/t41-,42+,47-,48-,49-,51+,54-,55-,56+/m1/s1
• InChIKey: GQRFVXGWHJYUPP-JZIIHHITSA-N
• XLogP: 8.46
• TPSA: 189.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 33
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1093.61
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[3-(2-oxopentyl)phenyl]silyl]oxy-dimethylsilyl]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-[3-(2-oxopentyl)phenyl]silyl]oxy-dimethylsilyl]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 158361037) is (2R)-2-[[(2S,3S)-3-[(2R)-1-[(3S,4R,5R)-4-[[(2R,5R)-5-[4-[[dimethyl-[3-(2-oxopentyl)phenyl]silyl]oxy-dimethylsilyl]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-[3-(2-oxopentyl)phenyl]silyl]oxy-dimethylsilyl]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-[3-(2-oxopentyl)phenyl]silyl]oxy-dimethylsilyl]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 CCCC(=O)Cc1cccc([Si](C)(C)O[Si](C)(C)CCCC(=O)N(C)[C@@H](C(=O)C[C@@H](C(=O)N(C)[C@H]([C@H](C)CC)[C@H](CC(=O)N2CCC[C@@H]2[C@@H](OC)[C@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)O)OC)C(C)C)C(C)C)c1.

What is the InChIKey of (2R)-2-[[(2S,3S)-3-[(2R)-1-[(3S,4R,5R)-4-[[(2R,5R)-5-[4-[[dimethyl-[3-(2-oxopentyl)phenyl]silyl]oxy-dimethylsilyl]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 GQRFVXGWHJYUPP-JZIIHHITSA-N. The full InChI is InChI=1S/C59H96N4O11Si2/c1-17-25-45(64)34-44-28-22-29-46(35-44)76(15,16)74-75(13,14)33-24-31-52(66)61(9)54(40(5)6)50(65)37-47(39(3)4)58(69)62(10)55(41(7)18-2)51(72-11)38-53(67)63-32-23-30-49(63)56(73-12)42(8)57(68)60-48(59(70)71)36-43-26-20-19-21-27-43/h19-22,26-29,35,39-42,47-49,51,54-56H,17-18,23-25,30-34,36-38H2,1-16H3,(H,60,68)(H,70,71)/t41-,42+,47-,48-,49-,51+,54-,55-,56+/m1/s1.

What are the key properties of (2R)-2-[[(2S,3S)-3-[(2R)-1-[(3S,4R,5R)-4-[[(2R,5R)-5-[4-[[dimethyl-[3-(2-oxopentyl)phenyl]silyl]oxy-dimethylsilyl]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-[3-(2-oxopentyl)phenyl]silyl]oxy-dimethylsilyl]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 1093.61 g/mol, XLogP of 8.46, 33 rotatable bonds, 2 hydrogen bond donors, and 10 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-[3-(2-oxopentyl)phenyl]silyl]oxy-dimethylsilyl]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 158361037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).