2-[[(2R)-1-[(2S)-2-[[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid

C25H39N5O5S — CID 10929422

About 2-[[(2R)-1-[(2S)-2-[[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid

2-[[(2R)-1-[(2S)-2-[[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid (PubChem CID 10929422) has the molecular formula C25H39N5O5S and a molecular weight of 521.68 g/mol. Its IUPAC name is 2-[[(2R)-1-[(2S)-2-[[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2R)-1-[(2S)-2-[[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
• PubChem CID: 10929422
• Molecular Formula: C25H39N5O5S
• Molecular Weight: 521.68 g/mol
• Exact Mass: 521.27
• IUPAC Name: 2-[[(2R)-1-[(2S)-2-[[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
• SMILES: NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C(=O)c1nccs1
• InChI: InChI=1S/C25H39N5O5S/c26-11-5-4-9-18(22(33)24-27-12-14-36-24)29-23(34)20-10-6-13-30(20)25(35)19(28-16-21(31)32)15-17-7-2-1-3-8-17/h12,14,17-20,28H,1-11,13,15-16,26H2,(H,29,34)(H,31,32)/t18-,19+,20-/m0/s1
• InChIKey: GBGSLJOXHGXFTF-ZCNNSNEGSA-N
• XLogP: 1.94
• TPSA: 154.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.68
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-[(2S)-2-[[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid?

The IUPAC name of 2-[[(2R)-1-[(2S)-2-[[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid (CID 10929422) is 2-[[(2R)-1-[(2S)-2-[[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid.

What is the SMILES notation for 2-[[(2R)-1-[(2S)-2-[[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid?

The canonical SMILES for 2-[[(2R)-1-[(2S)-2-[[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid is NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C(=O)c1nccs1.

What is the InChIKey of 2-[[(2R)-1-[(2S)-2-[[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid?

The InChIKey is GBGSLJOXHGXFTF-ZCNNSNEGSA-N. The full InChI is InChI=1S/C25H39N5O5S/c26-11-5-4-9-18(22(33)24-27-12-14-36-24)29-23(34)20-10-6-13-30(20)25(35)19(28-16-21(31)32)15-17-7-2-1-3-8-17/h12,14,17-20,28H,1-11,13,15-16,26H2,(H,29,34)(H,31,32)/t18-,19+,20-/m0/s1.

What are the key properties of 2-[[(2R)-1-[(2S)-2-[[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid?

2-[[(2R)-1-[(2S)-2-[[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid has a molecular weight of 521.68 g/mol, XLogP of 1.94, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-1-[(2S)-2-[[(2S)-6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid is sourced from PubChem (CID 10929422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).