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

C56H76N6O10 — CID 57187209

IUPACtert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[[(2R,3S,4R,5R)-5-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(C(=O)N[C@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N(C(=O)OC(C)(C)C)C(=O)[C@@H](N)Cc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C56H76N6O10/c1-35(2)45(61(53(69)71-55(5,6)7)51(67)41(57)31-37-23-15-11-16-24-37)49(65)59-43(33-39-27-19-13-20-28-39)47(63)48(64)44(34-40-29-21-14-22-30-40)60-50(66)46(36(3)4)62(54(70)72-56(8,9)10)52(68)42(58)32-38-25-17-12-18-26-38/h11-30,35-36,41-48,63-64H,31-34,57-58H2,1-10H3,(H,59,65)(H,60,66)/t41-,42-,43+,44+,45-,46?,47+,48-/m0/s1
InChIKeySSZKINXWZUZGKO-VSUYVOPBSA-N
MW993.26 g/mol
LogP5.88
Rot. Bonds21

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

tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[[(2R,3S,4R,5R)-5-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 57187209) has the molecular formula C56H76N6O10 and a molecular weight of 993.26 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[[(2R,3S,4R,5R)-5-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[[(2R,3S,4R,5R)-5-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID57187209
Molecular FormulaC56H76N6O10
Molecular Weight993.26 g/mol
Exact Mass992.56
IUPAC Nametert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[[(2R,3S,4R,5R)-5-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(C(=O)N[C@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N(C(=O)OC(C)(C)C)C(=O)[C@@H](N)Cc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C56H76N6O10/c1-35(2)45(61(53(69)71-55(5,6)7)51(67)41(57)31-37-23-15-11-16-24-37)49(65)59-43(33-39-27-19-13-20-28-39)47(63)48(64)44(34-40-29-21-14-22-30-40)60-50(66)46(36(3)4)62(54(70)72-56(8,9)10)52(68)42(58)32-38-25-17-12-18-26-38/h11-30,35-36,41-48,63-64H,31-34,57-58H2,1-10H3,(H,59,65)(H,60,66)/t41-,42-,43+,44+,45-,46?,47+,48-/m0/s1
InChIKeySSZKINXWZUZGKO-VSUYVOPBSA-N
XLogP5.88
TPSA243.92 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500993.26
LogP ≤ 55.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[[(2R,3S,4R,5R)-5-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[[(2R,3S,4R,5R)-5-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 57187209) is tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[[(2R,3S,4R,5R)-5-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[[(2R,3S,4R,5R)-5-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[[(2R,3S,4R,5R)-5-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(C(=O)N[C@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N(C(=O)OC(C)(C)C)C(=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)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[[(2R,3S,4R,5R)-5-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is SSZKINXWZUZGKO-VSUYVOPBSA-N. The full InChI is InChI=1S/C56H76N6O10/c1-35(2)45(61(53(69)71-55(5,6)7)51(67)41(57)31-37-23-15-11-16-24-37)49(65)59-43(33-39-27-19-13-20-28-39)47(63)48(64)44(34-40-29-21-14-22-30-40)60-50(66)46(36(3)4)62(54(70)72-56(8,9)10)52(68)42(58)32-38-25-17-12-18-26-38/h11-30,35-36,41-48,63-64H,31-34,57-58H2,1-10H3,(H,59,65)(H,60,66)/t41-,42-,43+,44+,45-,46?,47+,48-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[[(2R,3S,4R,5R)-5-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[[(2R,3S,4R,5R)-5-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 993.26 g/mol, XLogP of 5.88, 21 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[[(2R,3S,4R,5R)-5-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 57187209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).