tert-butyl N-[(2S)-1-[[(2S,3R,4R,5S)-5-amino-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate

C56H76N6O10 — CID 22881819

About tert-butyl N-[(2S)-1-[[(2S,3R,4R,5S)-5-amino-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate

tert-butyl N-[(2S)-1-[[(2S,3R,4R,5S)-5-amino-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate (PubChem CID 22881819) has the molecular formula C56H76N6O10 and a molecular weight of 993.26 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S,3R,4R,5S)-5-amino-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S,3R,4R,5S)-5-amino-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate
• PubChem CID: 22881819
• Molecular Formula: C56H76N6O10
• Molecular Weight: 993.26 g/mol
• Exact Mass: 992.56
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S,3R,4R,5S)-5-amino-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate
• SMILES: CC(C)[C@@H](C(=O)N(C(=O)[C@H](C(C)C)N(C(=O)OC(C)(C)C)C(=O)[C@@H](N)Cc1ccccc1)[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@@H](N)Cc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)[C@@H](N)Cc1ccccc1
• InChI: InChI=1S/C56H76N6O10/c1-35(2)45(61(53(69)71-55(5,6)7)49(65)42(58)32-38-25-17-12-18-26-38)51(67)60(44(34-40-29-21-14-22-30-40)48(64)47(63)41(57)31-37-23-15-11-16-24-37)52(68)46(36(3)4)62(54(70)72-56(8,9)10)50(66)43(59)33-39-27-19-13-20-28-39/h11-30,35-36,41-48,63-64H,31-34,57-59H2,1-10H3/t41-,42-,43-,44-,45-,46-,47+,48+/m0/s1
• InChIKey: ACSVLTOZCXAOTD-PEJOYMIESA-N
• XLogP: 5.96
• TPSA: 249.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.26
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S,3R,4R,5S)-5-amino-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S,3R,4R,5S)-5-amino-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate (CID 22881819) is tert-butyl N-[(2S)-1-[[(2S,3R,4R,5S)-5-amino-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S,3R,4R,5S)-5-amino-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S,3R,4R,5S)-5-amino-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate is CC(C)[C@@H](C(=O)N(C(=O)[C@H](C(C)C)N(C(=O)OC(C)(C)C)C(=O)[C@@H](N)Cc1ccccc1)[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@@H](N)Cc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)[C@@H](N)Cc1ccccc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S,3R,4R,5S)-5-amino-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate?

The InChIKey is ACSVLTOZCXAOTD-PEJOYMIESA-N. The full InChI is InChI=1S/C56H76N6O10/c1-35(2)45(61(53(69)71-55(5,6)7)49(65)42(58)32-38-25-17-12-18-26-38)51(67)60(44(34-40-29-21-14-22-30-40)48(64)47(63)41(57)31-37-23-15-11-16-24-37)52(68)46(36(3)4)62(54(70)72-56(8,9)10)50(66)43(59)33-39-27-19-13-20-28-39/h11-30,35-36,41-48,63-64H,31-34,57-59H2,1-10H3/t41-,42-,43-,44-,45-,46-,47+,48+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S,3R,4R,5S)-5-amino-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate?

tert-butyl N-[(2S)-1-[[(2S,3R,4R,5S)-5-amino-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate has a molecular weight of 993.26 g/mol, XLogP of 5.96, 20 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S,3R,4R,5S)-5-amino-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate is sourced from PubChem (CID 22881819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).