tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-2-(azidomethyl)pyrrolidine-1-carbonyl]amino]-4-methylpentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-4-methylpentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamate

C44H86N16O8 — CID 132942299

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-2-(azidomethyl)pyrrolidine-1-carbonyl]amino]-4-methylpentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-4-methylpentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-2-(azidomethyl)pyrrolidine-1-carbonyl]amino]-4-methylpentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-4-methylpentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamate (PubChem CID 132942299) has the molecular formula C44H86N16O8 and a molecular weight of 967.28 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-2-(azidomethyl)pyrrolidine-1-carbonyl]amino]-4-methylpentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-4-methylpentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-2-(azidomethyl)pyrrolidine-1-carbonyl]amino]-4-methylpentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-4-methylpentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamate
• PubChem CID: 132942299
• Molecular Formula: C44H86N16O8
• Molecular Weight: 967.28 g/mol
• Exact Mass: 966.68
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-2-(azidomethyl)pyrrolidine-1-carbonyl]amino]-4-methylpentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-4-methylpentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamate
• SMILES: CC(C)C[C@@H](CNC(=O)N[C@H](CNC(=O)N[C@@H](C)CNC(=O)N[C@H](CNC(=O)N1CCC[C@H]1CN=[N+]=[N-])CC(C)C)C(C)C)NC(=O)NC[C@H](C)NC(=O)NC[C@@H](NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C44H86N16O8/c1-26(2)17-32(55-39(63)46-19-31(10)54-38(62)50-25-36(29(7)8)58-43(67)68-44(11,12)13)21-48-41(65)57-35(28(5)6)24-49-37(61)53-30(9)20-47-40(64)56-33(18-27(3)4)22-51-42(66)60-16-14-15-34(60)23-52-59-45/h26-36H,14-25H2,1-13H3,(H,51,66)(H,58,67)(H2,46,55,63)(H2,47,56,64)(H2,48,57,65)(H2,49,53,61)(H2,50,54,62)/t30-,31-,32-,33-,34-,35+,36+/m0/s1
• InChIKey: CVYROJUFDQPACP-IZGMWSRVSA-N
• XLogP: 4.15
• TPSA: 325.08 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.28
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-2-(azidomethyl)pyrrolidine-1-carbonyl]amino]-4-methylpentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-4-methylpentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-2-(azidomethyl)pyrrolidine-1-carbonyl]amino]-4-methylpentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-4-methylpentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamate (CID 132942299) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-2-(azidomethyl)pyrrolidine-1-carbonyl]amino]-4-methylpentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-4-methylpentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-2-(azidomethyl)pyrrolidine-1-carbonyl]amino]-4-methylpentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-4-methylpentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-2-(azidomethyl)pyrrolidine-1-carbonyl]amino]-4-methylpentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-4-methylpentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamate is CC(C)C[C@@H](CNC(=O)N[C@H](CNC(=O)N[C@@H](C)CNC(=O)N[C@H](CNC(=O)N1CCC[C@H]1CN=[N+]=[N-])CC(C)C)C(C)C)NC(=O)NC[C@H](C)NC(=O)NC[C@@H](NC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-2-(azidomethyl)pyrrolidine-1-carbonyl]amino]-4-methylpentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-4-methylpentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamate?

The InChIKey is CVYROJUFDQPACP-IZGMWSRVSA-N. The full InChI is InChI=1S/C44H86N16O8/c1-26(2)17-32(55-39(63)46-19-31(10)54-38(62)50-25-36(29(7)8)58-43(67)68-44(11,12)13)21-48-41(65)57-35(28(5)6)24-49-37(61)53-30(9)20-47-40(64)56-33(18-27(3)4)22-51-42(66)60-16-14-15-34(60)23-52-59-45/h26-36H,14-25H2,1-13H3,(H,51,66)(H,58,67)(H2,46,55,63)(H2,47,56,64)(H2,48,57,65)(H2,49,53,61)(H2,50,54,62)/t30-,31-,32-,33-,34-,35+,36+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-2-(azidomethyl)pyrrolidine-1-carbonyl]amino]-4-methylpentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-4-methylpentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-2-(azidomethyl)pyrrolidine-1-carbonyl]amino]-4-methylpentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-4-methylpentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamate has a molecular weight of 967.28 g/mol, XLogP of 4.15, 26 rotatable bonds, 12 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-2-(azidomethyl)pyrrolidine-1-carbonyl]amino]-4-methylpentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-4-methylpentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 132942299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).