benzyl N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate

C30H48N4O7 — CID 164575863

About benzyl N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate

benzyl N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate (PubChem CID 164575863) has the molecular formula C30H48N4O7 and a molecular weight of 576.74 g/mol. Its IUPAC name is benzyl N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
• PubChem CID: 164575863
• Molecular Formula: C30H48N4O7
• Molecular Weight: 576.74 g/mol
• Exact Mass: 576.35
• IUPAC Name: benzyl N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
• SMILES: C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O
• InChI: InChI=1S/C30H48N4O7/c1-19(41-30(5,6)7)24(34-28(39)40-18-20-11-9-8-10-12-20)27(38)33-23(16-29(2,3)4)26(37)32-22(17-35)15-21-13-14-31-25(21)36/h8-12,19,21-24,35H,13-18H2,1-7H3,(H,31,36)(H,32,37)(H,33,38)(H,34,39)/t19-,21+,22+,23+,24+/m1/s1
• InChIKey: ZOTWBRVEQJNMNW-FFYZIMEISA-N
• XLogP: 2.41
• TPSA: 155.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.74
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate (CID 164575863) is benzyl N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate is C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O.

What is the InChIKey of benzyl N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate?

The InChIKey is ZOTWBRVEQJNMNW-FFYZIMEISA-N. The full InChI is InChI=1S/C30H48N4O7/c1-19(41-30(5,6)7)24(34-28(39)40-18-20-11-9-8-10-12-20)27(38)33-23(16-29(2,3)4)26(37)32-22(17-35)15-21-13-14-31-25(21)36/h8-12,19,21-24,35H,13-18H2,1-7H3,(H,31,36)(H,32,37)(H,33,38)(H,34,39)/t19-,21+,22+,23+,24+/m1/s1.

What are the key properties of benzyl N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate?

benzyl N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate has a molecular weight of 576.74 g/mol, XLogP of 2.41, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 164575863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).