3-[[2-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-cyclopentylamino]acetyl]amino]-4-cyclobutyl-2-oxobutanamide

C30H41N5O5 — CID 71158903

About 3-[[2-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-cyclopentylamino]acetyl]amino]-4-cyclobutyl-2-oxobutanamide

3-[[2-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-cyclopentylamino]acetyl]amino]-4-cyclobutyl-2-oxobutanamide (PubChem CID 71158903) has the molecular formula C30H41N5O5 and a molecular weight of 551.69 g/mol. Its IUPAC name is 3-[[2-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-cyclopentylamino]acetyl]amino]-4-cyclobutyl-2-oxobutanamide.

Molecular Properties

• Compound Name: 3-[[2-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-cyclopentylamino]acetyl]amino]-4-cyclobutyl-2-oxobutanamide
• PubChem CID: 71158903
• Molecular Formula: C30H41N5O5
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.31
• IUPAC Name: 3-[[2-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-cyclopentylamino]acetyl]amino]-4-cyclobutyl-2-oxobutanamide
• SMILES: NC(=O)C(=O)C(CC1CCC1)NC(=O)CN(C(=O)[C@@H](Nc1nc2ccccc2o1)C1CCCCC1)C1CCCC1
• InChI: InChI=1S/C30H41N5O5/c31-28(38)27(37)23(17-19-9-8-10-19)32-25(36)18-35(21-13-4-5-14-21)29(39)26(20-11-2-1-3-12-20)34-30-33-22-15-6-7-16-24(22)40-30/h6-7,15-16,19-21,23,26H,1-5,8-14,17-18H2,(H2,31,38)(H,32,36)(H,33,34)/t23?,26-/m0/s1
• InChIKey: PUISLPZVTKIWMV-NASUQTAISA-N
• XLogP: 3.69
• TPSA: 147.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-cyclopentylamino]acetyl]amino]-4-cyclobutyl-2-oxobutanamide?

The IUPAC name of 3-[[2-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-cyclopentylamino]acetyl]amino]-4-cyclobutyl-2-oxobutanamide (CID 71158903) is 3-[[2-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-cyclopentylamino]acetyl]amino]-4-cyclobutyl-2-oxobutanamide.

What is the SMILES notation for 3-[[2-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-cyclopentylamino]acetyl]amino]-4-cyclobutyl-2-oxobutanamide?

The canonical SMILES for 3-[[2-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-cyclopentylamino]acetyl]amino]-4-cyclobutyl-2-oxobutanamide is NC(=O)C(=O)C(CC1CCC1)NC(=O)CN(C(=O)[C@@H](Nc1nc2ccccc2o1)C1CCCCC1)C1CCCC1.

What is the InChIKey of 3-[[2-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-cyclopentylamino]acetyl]amino]-4-cyclobutyl-2-oxobutanamide?

The InChIKey is PUISLPZVTKIWMV-NASUQTAISA-N. The full InChI is InChI=1S/C30H41N5O5/c31-28(38)27(37)23(17-19-9-8-10-19)32-25(36)18-35(21-13-4-5-14-21)29(39)26(20-11-2-1-3-12-20)34-30-33-22-15-6-7-16-24(22)40-30/h6-7,15-16,19-21,23,26H,1-5,8-14,17-18H2,(H2,31,38)(H,32,36)(H,33,34)/t23?,26-/m0/s1.

What are the key properties of 3-[[2-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-cyclopentylamino]acetyl]amino]-4-cyclobutyl-2-oxobutanamide?

3-[[2-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-cyclopentylamino]acetyl]amino]-4-cyclobutyl-2-oxobutanamide has a molecular weight of 551.69 g/mol, XLogP of 3.69, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-cyclopentylamino]acetyl]amino]-4-cyclobutyl-2-oxobutanamide is sourced from PubChem (CID 71158903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).