tert-butyl N-[(2R)-1-[[(2R)-1-[3-[acetyl-[3-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propyl]amino]propylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C42H63N7O9 — CID 129152013

About tert-butyl N-[(2R)-1-[[(2R)-1-[3-[acetyl-[3-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propyl]amino]propylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[(2R)-1-[3-[acetyl-[3-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propyl]amino]propylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 129152013) has the molecular formula C42H63N7O9 and a molecular weight of 810.01 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(2R)-1-[3-[acetyl-[3-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propyl]amino]propylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[[(2R)-1-[3-[acetyl-[3-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propyl]amino]propylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 129152013
• Molecular Formula: C42H63N7O9
• Molecular Weight: 810.01 g/mol
• Exact Mass: 809.47
• IUPAC Name: tert-butyl N-[(2R)-1-[[(2R)-1-[3-[acetyl-[3-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propyl]amino]propylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CC(=O)N(CCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)CCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C42H63N7O9/c1-28(45-39(55)57-41(4,5)6)35(51)47-33(26-31-18-12-10-13-19-31)37(53)43-22-16-24-49(30(3)50)25-17-23-44-38(54)34(27-32-20-14-11-15-21-32)48-36(52)29(2)46-40(56)58-42(7,8)9/h10-15,18-21,28-29,33-34H,16-17,22-27H2,1-9H3,(H,43,53)(H,44,54)(H,45,55)(H,46,56)(H,47,51)(H,48,52)/t28-,29-,33-,34-/m1/s1
• InChIKey: TXPMISGOVAMXLM-KANWNJQCSA-N
• XLogP: 3.13
• TPSA: 213.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.01
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[(2R)-1-[3-[acetyl-[3-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propyl]amino]propylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[[(2R)-1-[3-[acetyl-[3-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propyl]amino]propylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 129152013) is tert-butyl N-[(2R)-1-[[(2R)-1-[3-[acetyl-[3-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propyl]amino]propylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[[(2R)-1-[3-[acetyl-[3-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propyl]amino]propylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[[(2R)-1-[3-[acetyl-[3-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propyl]amino]propylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CC(=O)N(CCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)CCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2R)-1-[[(2R)-1-[3-[acetyl-[3-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propyl]amino]propylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is TXPMISGOVAMXLM-KANWNJQCSA-N. The full InChI is InChI=1S/C42H63N7O9/c1-28(45-39(55)57-41(4,5)6)35(51)47-33(26-31-18-12-10-13-19-31)37(53)43-22-16-24-49(30(3)50)25-17-23-44-38(54)34(27-32-20-14-11-15-21-32)48-36(52)29(2)46-40(56)58-42(7,8)9/h10-15,18-21,28-29,33-34H,16-17,22-27H2,1-9H3,(H,43,53)(H,44,54)(H,45,55)(H,46,56)(H,47,51)(H,48,52)/t28-,29-,33-,34-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-1-[[(2R)-1-[3-[acetyl-[3-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propyl]amino]propylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[[(2R)-1-[3-[acetyl-[3-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propyl]amino]propylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 810.01 g/mol, XLogP of 3.13, 20 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[[(2R)-1-[3-[acetyl-[3-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propyl]amino]propylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 129152013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).