cis-tert-butyl (1R,2S)-2-[[(2S)-2-[(3-methoxyphenyl)methylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylate

C31H43N3O6 — CID 86644638

About cis-tert-butyl (1R,2S)-2-[[(2S)-2-[(3-methoxyphenyl)methylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylate

cis-tert-butyl (1R,2S)-2-[[(2S)-2-[(3-methoxyphenyl)methylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylate (PubChem CID 86644638) has the molecular formula C31H43N3O6 and a molecular weight of 553.70 g/mol. Its IUPAC name is cis-tert-butyl (1R,2S)-2-[[(2S)-2-[(3-methoxyphenyl)methylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: cis-tert-butyl (1R,2S)-2-[[(2S)-2-[(3-methoxyphenyl)methylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylate
• PubChem CID: 86644638
• Molecular Formula: C31H43N3O6
• Molecular Weight: 553.70 g/mol
• Exact Mass: 553.32
• IUPAC Name: cis-tert-butyl (1R,2S)-2-[[(2S)-2-[(3-methoxyphenyl)methylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylate
• SMILES: COc1cccc(CN[C@@H](CCCNC(=O)OCc2ccccc2)C(=O)N[C@H]2CCC[C@H]2C(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C31H43N3O6/c1-31(2,3)40-29(36)25-15-9-16-26(25)34-28(35)27(33-20-23-13-8-14-24(19-23)38-4)17-10-18-32-30(37)39-21-22-11-6-5-7-12-22/h5-8,11-14,19,25-27,33H,9-10,15-18,20-21H2,1-4H3,(H,32,37)(H,34,35)/t25-,26+,27+/m1/s1
• InChIKey: JIBXUYUJJUULDN-PVHODMMVSA-N
• XLogP: 4.49
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-tert-butyl (1R,2S)-2-[[(2S)-2-[(3-methoxyphenyl)methylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylate?

The IUPAC name of cis-tert-butyl (1R,2S)-2-[[(2S)-2-[(3-methoxyphenyl)methylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylate (CID 86644638) is cis-tert-butyl (1R,2S)-2-[[(2S)-2-[(3-methoxyphenyl)methylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylate.

What is the SMILES notation for cis-tert-butyl (1R,2S)-2-[[(2S)-2-[(3-methoxyphenyl)methylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylate?

The canonical SMILES for cis-tert-butyl (1R,2S)-2-[[(2S)-2-[(3-methoxyphenyl)methylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylate is COc1cccc(CN[C@@H](CCCNC(=O)OCc2ccccc2)C(=O)N[C@H]2CCC[C@H]2C(=O)OC(C)(C)C)c1.

What is the InChIKey of cis-tert-butyl (1R,2S)-2-[[(2S)-2-[(3-methoxyphenyl)methylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylate?

The InChIKey is JIBXUYUJJUULDN-PVHODMMVSA-N. The full InChI is InChI=1S/C31H43N3O6/c1-31(2,3)40-29(36)25-15-9-16-26(25)34-28(35)27(33-20-23-13-8-14-24(19-23)38-4)17-10-18-32-30(37)39-21-22-11-6-5-7-12-22/h5-8,11-14,19,25-27,33H,9-10,15-18,20-21H2,1-4H3,(H,32,37)(H,34,35)/t25-,26+,27+/m1/s1.

What are the key properties of cis-tert-butyl (1R,2S)-2-[[(2S)-2-[(3-methoxyphenyl)methylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylate?

cis-tert-butyl (1R,2S)-2-[[(2S)-2-[(3-methoxyphenyl)methylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylate has a molecular weight of 553.70 g/mol, XLogP of 4.49, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-tert-butyl (1R,2S)-2-[[(2S)-2-[(3-methoxyphenyl)methylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 86644638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).