tert-butyl N-[(2S,3R,4R)-4-[[4-[[3-(1H-benzimidazol-2-yl)propanoylamino]methyl]phenyl]methylamino]-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-phenylpentan-2-yl]carbamate

C43H50N6O6 — CID 5327575

About tert-butyl N-[(2S,3R,4R)-4-[[4-[[3-(1H-benzimidazol-2-yl)propanoylamino]methyl]phenyl]methylamino]-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-phenylpentan-2-yl]carbamate

tert-butyl N-[(2S,3R,4R)-4-[[4-[[3-(1H-benzimidazol-2-yl)propanoylamino]methyl]phenyl]methylamino]-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-phenylpentan-2-yl]carbamate (PubChem CID 5327575) has the molecular formula C43H50N6O6 and a molecular weight of 746.91 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R,4R)-4-[[4-[[3-(1H-benzimidazol-2-yl)propanoylamino]methyl]phenyl]methylamino]-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-phenylpentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3R,4R)-4-[[4-[[3-(1H-benzimidazol-2-yl)propanoylamino]methyl]phenyl]methylamino]-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-phenylpentan-2-yl]carbamate
• PubChem CID: 5327575
• Molecular Formula: C43H50N6O6
• Molecular Weight: 746.91 g/mol
• Exact Mass: 746.38
• IUPAC Name: tert-butyl N-[(2S,3R,4R)-4-[[4-[[3-(1H-benzimidazol-2-yl)propanoylamino]methyl]phenyl]methylamino]-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-phenylpentan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccc(CNC(=O)CCc2nc3ccccc3[nH]2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
• InChI: InChI=1S/C43H50N6O6/c1-43(2,3)55-42(54)48-34(23-27-11-5-4-6-12-27)40(52)39(41(53)49-38-31-14-8-7-13-30(31)24-35(38)50)45-26-29-19-17-28(18-20-29)25-44-37(51)22-21-36-46-32-15-9-10-16-33(32)47-36/h4-20,34-35,38-40,45,50,52H,21-26H2,1-3H3,(H,44,51)(H,46,47)(H,48,54)(H,49,53)/t34-,35+,38-,39+,40+/m0/s1
• InChIKey: CSMHYSGEPNQJPO-KSBVRXGCSA-N
• XLogP: 4.54
• TPSA: 177.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.91
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R,4R)-4-[[4-[[3-(1H-benzimidazol-2-yl)propanoylamino]methyl]phenyl]methylamino]-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-phenylpentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,3R,4R)-4-[[4-[[3-(1H-benzimidazol-2-yl)propanoylamino]methyl]phenyl]methylamino]-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-phenylpentan-2-yl]carbamate (CID 5327575) is tert-butyl N-[(2S,3R,4R)-4-[[4-[[3-(1H-benzimidazol-2-yl)propanoylamino]methyl]phenyl]methylamino]-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-phenylpentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,3R,4R)-4-[[4-[[3-(1H-benzimidazol-2-yl)propanoylamino]methyl]phenyl]methylamino]-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-phenylpentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,3R,4R)-4-[[4-[[3-(1H-benzimidazol-2-yl)propanoylamino]methyl]phenyl]methylamino]-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-phenylpentan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccc(CNC(=O)CCc2nc3ccccc3[nH]2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.

What is the InChIKey of tert-butyl N-[(2S,3R,4R)-4-[[4-[[3-(1H-benzimidazol-2-yl)propanoylamino]methyl]phenyl]methylamino]-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-phenylpentan-2-yl]carbamate?

The InChIKey is CSMHYSGEPNQJPO-KSBVRXGCSA-N. The full InChI is InChI=1S/C43H50N6O6/c1-43(2,3)55-42(54)48-34(23-27-11-5-4-6-12-27)40(52)39(41(53)49-38-31-14-8-7-13-30(31)24-35(38)50)45-26-29-19-17-28(18-20-29)25-44-37(51)22-21-36-46-32-15-9-10-16-33(32)47-36/h4-20,34-35,38-40,45,50,52H,21-26H2,1-3H3,(H,44,51)(H,46,47)(H,48,54)(H,49,53)/t34-,35+,38-,39+,40+/m0/s1.

What are the key properties of tert-butyl N-[(2S,3R,4R)-4-[[4-[[3-(1H-benzimidazol-2-yl)propanoylamino]methyl]phenyl]methylamino]-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-phenylpentan-2-yl]carbamate?

tert-butyl N-[(2S,3R,4R)-4-[[4-[[3-(1H-benzimidazol-2-yl)propanoylamino]methyl]phenyl]methylamino]-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-phenylpentan-2-yl]carbamate has a molecular weight of 746.91 g/mol, XLogP of 4.54, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3R,4R)-4-[[4-[[3-(1H-benzimidazol-2-yl)propanoylamino]methyl]phenyl]methylamino]-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-phenylpentan-2-yl]carbamate is sourced from PubChem (CID 5327575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).