trans-[(2S)-1-[[(1S,2S)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxopropan-2-yl] (1S,2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclopentane-1-carboxylate

C27H44N4O9 — CID 132523682

About trans-[(2S)-1-[[(1S,2S)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxopropan-2-yl] (1S,2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclopentane-1-carboxylate

trans-[(2S)-1-[[(1S,2S)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxopropan-2-yl] (1S,2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclopentane-1-carboxylate (PubChem CID 132523682) has the molecular formula C27H44N4O9 and a molecular weight of 568.67 g/mol. Its IUPAC name is trans-[(2S)-1-[[(1S,2S)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxopropan-2-yl] (1S,2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: trans-[(2S)-1-[[(1S,2S)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxopropan-2-yl] (1S,2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclopentane-1-carboxylate
• PubChem CID: 132523682
• Molecular Formula: C27H44N4O9
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.31
• IUPAC Name: trans-[(2S)-1-[[(1S,2S)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxopropan-2-yl] (1S,2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclopentane-1-carboxylate
• SMILES: COC(=O)[C@H](C)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](C)OC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H44N4O9/c1-14(29-26(37)40-27(4,5)6)21(32)30-20-13-9-11-18(20)25(36)39-16(3)22(33)31-19-12-8-10-17(19)23(34)28-15(2)24(35)38-7/h14-20H,8-13H2,1-7H3,(H,28,34)(H,29,37)(H,30,32)(H,31,33)/t14-,15-,16-,17-,18-,19-,20-/m0/s1
• InChIKey: NXJKJZHKNRECMA-RBZZARIASA-N
• XLogP: 1.08
• TPSA: 178.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-[(2S)-1-[[(1S,2S)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxopropan-2-yl] (1S,2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclopentane-1-carboxylate?

The IUPAC name of trans-[(2S)-1-[[(1S,2S)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxopropan-2-yl] (1S,2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclopentane-1-carboxylate (CID 132523682) is trans-[(2S)-1-[[(1S,2S)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxopropan-2-yl] (1S,2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclopentane-1-carboxylate.

What is the SMILES notation for trans-[(2S)-1-[[(1S,2S)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxopropan-2-yl] (1S,2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclopentane-1-carboxylate?

The canonical SMILES for trans-[(2S)-1-[[(1S,2S)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxopropan-2-yl] (1S,2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclopentane-1-carboxylate is COC(=O)[C@H](C)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](C)OC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](C)NC(=O)OC(C)(C)C.

What is the InChIKey of trans-[(2S)-1-[[(1S,2S)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxopropan-2-yl] (1S,2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclopentane-1-carboxylate?

The InChIKey is NXJKJZHKNRECMA-RBZZARIASA-N. The full InChI is InChI=1S/C27H44N4O9/c1-14(29-26(37)40-27(4,5)6)21(32)30-20-13-9-11-18(20)25(36)39-16(3)22(33)31-19-12-8-10-17(19)23(34)28-15(2)24(35)38-7/h14-20H,8-13H2,1-7H3,(H,28,34)(H,29,37)(H,30,32)(H,31,33)/t14-,15-,16-,17-,18-,19-,20-/m0/s1.

What are the key properties of trans-[(2S)-1-[[(1S,2S)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxopropan-2-yl] (1S,2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclopentane-1-carboxylate?

trans-[(2S)-1-[[(1S,2S)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxopropan-2-yl] (1S,2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclopentane-1-carboxylate has a molecular weight of 568.67 g/mol, XLogP of 1.08, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for trans-[(2S)-1-[[(1S,2S)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]amino]-1-oxopropan-2-yl] (1S,2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 132523682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).