(4,4-dimethylcyclohexyl) N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C22H39N3O5 — CID 155818551

About (4,4-dimethylcyclohexyl) N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

(4,4-dimethylcyclohexyl) N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 155818551) has the molecular formula C22H39N3O5 and a molecular weight of 425.57 g/mol. Its IUPAC name is (4,4-dimethylcyclohexyl) N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: (4,4-dimethylcyclohexyl) N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 155818551
• Molecular Formula: C22H39N3O5
• Molecular Weight: 425.57 g/mol
• Exact Mass: 425.29
• IUPAC Name: (4,4-dimethylcyclohexyl) N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)OC1CCC(C)(C)CC1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O
• InChI: InChI=1S/C22H39N3O5/c1-14(2)11-18(25-21(29)30-17-5-8-22(3,4)9-6-17)20(28)24-16(13-26)12-15-7-10-23-19(15)27/h14-18,26H,5-13H2,1-4H3,(H,23,27)(H,24,28)(H,25,29)/t15-,16-,18-/m0/s1
• InChIKey: AYBSUNVJEQNBCK-BQFCYCMXSA-N
• XLogP: 2.10
• TPSA: 116.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.57
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethylcyclohexyl) N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of (4,4-dimethylcyclohexyl) N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 155818551) is (4,4-dimethylcyclohexyl) N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for (4,4-dimethylcyclohexyl) N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for (4,4-dimethylcyclohexyl) N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC1CCC(C)(C)CC1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O.

What is the InChIKey of (4,4-dimethylcyclohexyl) N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is AYBSUNVJEQNBCK-BQFCYCMXSA-N. The full InChI is InChI=1S/C22H39N3O5/c1-14(2)11-18(25-21(29)30-17-5-8-22(3,4)9-6-17)20(28)24-16(13-26)12-15-7-10-23-19(15)27/h14-18,26H,5-13H2,1-4H3,(H,23,27)(H,24,28)(H,25,29)/t15-,16-,18-/m0/s1.

What are the key properties of (4,4-dimethylcyclohexyl) N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

(4,4-dimethylcyclohexyl) N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 425.57 g/mol, XLogP of 2.10, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4,4-dimethylcyclohexyl) N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 155818551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).