tert-butyl N-[(2S)-1-[[(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C49H50FN5O7 — CID 58402917

About tert-butyl N-[(2S)-1-[[(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 58402917) has the molecular formula C49H50FN5O7 and a molecular weight of 839.97 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 58402917
• Molecular Formula: C49H50FN5O7
• Molecular Weight: 839.97 g/mol
• Exact Mass: 839.37
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: C[C@@H](C(=O)N[C@@H](Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1)C(=O)N1CCC[C@H]1c1cncc(C(=O)c2ccc(F)cc2)c1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C49H50FN5O7/c1-30(54(5)48(60)62-49(2,3)4)45(57)53-42(46(58)55-24-10-15-43(55)33-26-34(28-51-27-33)44(56)32-18-20-35(50)21-19-32)25-31-16-22-36(23-17-31)52-47(59)61-29-41-39-13-8-6-11-37(39)38-12-7-9-14-40(38)41/h6-9,11-14,16-23,26-28,30,41-43H,10,15,24-25,29H2,1-5H3,(H,52,59)(H,53,57)/t30-,42-,43-/m0/s1
• InChIKey: BXDRZNWCDMRMDN-NBFUQYKFSA-N
• XLogP: 8.46
• TPSA: 147.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.97
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 58402917) is tert-butyl N-[(2S)-1-[[(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)N[C@@H](Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1)C(=O)N1CCC[C@H]1c1cncc(C(=O)c2ccc(F)cc2)c1)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is BXDRZNWCDMRMDN-NBFUQYKFSA-N. The full InChI is InChI=1S/C49H50FN5O7/c1-30(54(5)48(60)62-49(2,3)4)45(57)53-42(46(58)55-24-10-15-43(55)33-26-34(28-51-27-33)44(56)32-18-20-35(50)21-19-32)25-31-16-22-36(23-17-31)52-47(59)61-29-41-39-13-8-6-11-37(39)38-12-7-9-14-40(38)41/h6-9,11-14,16-23,26-28,30,41-43H,10,15,24-25,29H2,1-5H3,(H,52,59)(H,53,57)/t30-,42-,43-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[[(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 839.97 g/mol, XLogP of 8.46, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 58402917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).