tert-butyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C46H64N6O12 — CID 101093780

About tert-butyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 101093780) has the molecular formula C46H64N6O12 and a molecular weight of 893.05 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 101093780
• Molecular Formula: C46H64N6O12
• Molecular Weight: 893.05 g/mol
• Exact Mass: 892.46
• IUPAC Name: tert-butyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: COC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C46H64N6O12/c1-46(2,3)64-45(60)52-28-14-21-37(52)42(57)49-34(23-25-39(54)63-30-32-17-9-6-10-18-32)43(58)51-27-13-20-36(51)41(56)48-33(22-24-38(53)62-29-31-15-7-5-8-16-31)40(55)50-35(44(59)61-4)19-11-12-26-47/h5-10,15-18,33-37H,11-14,19-30,47H2,1-4H3,(H,48,56)(H,49,57)(H,50,55)/t33-,34-,35-,36-,37-/m0/s1
• InChIKey: RQDLPJJNIGOKLR-LTLCPEALSA-N
• XLogP: 3.18
• TPSA: 242.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.05
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 101093780) is tert-butyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is COC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is RQDLPJJNIGOKLR-LTLCPEALSA-N. The full InChI is InChI=1S/C46H64N6O12/c1-46(2,3)64-45(60)52-28-14-21-37(52)42(57)49-34(23-25-39(54)63-30-32-17-9-6-10-18-32)43(58)51-27-13-20-36(51)41(56)48-33(22-24-38(53)62-29-31-15-7-5-8-16-31)40(55)50-35(44(59)61-4)19-11-12-26-47/h5-10,15-18,33-37H,11-14,19-30,47H2,1-4H3,(H,48,56)(H,49,57)(H,50,55)/t33-,34-,35-,36-,37-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 893.05 g/mol, XLogP of 3.18, 22 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 101093780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).