tert-butyl N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-(2,3-dihydro-1H-tetrazol-5-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C38H64N8O7 — CID 146385222

About tert-butyl N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-(2,3-dihydro-1H-tetrazol-5-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-(2,3-dihydro-1H-tetrazol-5-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 146385222) has the molecular formula C38H64N8O7 and a molecular weight of 744.98 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-(2,3-dihydro-1H-tetrazol-5-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-(2,3-dihydro-1H-tetrazol-5-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 146385222
• Molecular Formula: C38H64N8O7
• Molecular Weight: 744.98 g/mol
• Exact Mass: 744.49
• IUPAC Name: tert-butyl N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-(2,3-dihydro-1H-tetrazol-5-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C1=NNNN1)OC)N(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C38H64N8O7/c1-12-24(4)32(45(9)36(49)31(23(2)3)40-37(50)53-38(6,7)8)29(51-10)22-30(47)46-20-16-19-28(46)33(52-11)25(5)35(48)39-27(34-41-43-44-42-34)21-26-17-14-13-15-18-26/h13-15,17-18,23-25,27-29,31-33,43-44H,12,16,19-22H2,1-11H3,(H,39,48)(H,40,50)(H,41,42)/t24-,25+,27-,28-,29+,31-,32-,33+/m0/s1
• InChIKey: ATAREBJZCBKERJ-BZXSYZDRSA-N
• XLogP: 3.11
• TPSA: 174.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.98
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-(2,3-dihydro-1H-tetrazol-5-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-(2,3-dihydro-1H-tetrazol-5-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 146385222) is tert-butyl N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-(2,3-dihydro-1H-tetrazol-5-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-(2,3-dihydro-1H-tetrazol-5-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-(2,3-dihydro-1H-tetrazol-5-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C1=NNNN1)OC)N(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-(2,3-dihydro-1H-tetrazol-5-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ATAREBJZCBKERJ-BZXSYZDRSA-N. The full InChI is InChI=1S/C38H64N8O7/c1-12-24(4)32(45(9)36(49)31(23(2)3)40-37(50)53-38(6,7)8)29(51-10)22-30(47)46-20-16-19-28(46)33(52-11)25(5)35(48)39-27(34-41-43-44-42-34)21-26-17-14-13-15-18-26/h13-15,17-18,23-25,27-29,31-33,43-44H,12,16,19-22H2,1-11H3,(H,39,48)(H,40,50)(H,41,42)/t24-,25+,27-,28-,29+,31-,32-,33+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-(2,3-dihydro-1H-tetrazol-5-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-(2,3-dihydro-1H-tetrazol-5-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 744.98 g/mol, XLogP of 3.11, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-(2,3-dihydro-1H-tetrazol-5-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 146385222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).