tert-butyl N-[(2S)-1-[[(2S,3R,4R,5S,8S)-5-amino-8-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dihydroxy-9-methyl-7-oxo-1,6-diphenyldecan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate

C56H76N6O10 — CID 88511757

About tert-butyl N-[(2S)-1-[[(2S,3R,4R,5S,8S)-5-amino-8-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dihydroxy-9-methyl-7-oxo-1,6-diphenyldecan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate

tert-butyl N-[(2S)-1-[[(2S,3R,4R,5S,8S)-5-amino-8-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dihydroxy-9-methyl-7-oxo-1,6-diphenyldecan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate (PubChem CID 88511757) 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,8S)-5-amino-8-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dihydroxy-9-methyl-7-oxo-1,6-diphenyldecan-2-yl]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,8S)-5-amino-8-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dihydroxy-9-methyl-7-oxo-1,6-diphenyldecan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate
• PubChem CID: 88511757
• Molecular Formula: C56H76N6O10
• Molecular Weight: 993.26 g/mol
• Exact Mass: 992.56
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S,3R,4R,5S,8S)-5-amino-8-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dihydroxy-9-methyl-7-oxo-1,6-diphenyldecan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate
• SMILES: CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@@H](N)C(C(=O)[C@H](C(C)C)N(C(=O)OC(C)(C)C)C(=O)[C@@H](N)Cc1ccccc1)c1ccccc1)N(C(=O)OC(C)(C)C)C(=O)[C@@H](N)Cc1ccccc1
• InChI: InChI=1S/C56H76N6O10/c1-34(2)45(61(53(69)71-55(5,6)7)51(67)40(57)31-36-23-15-11-16-24-36)48(64)43(39-29-21-14-22-30-39)44(59)49(65)47(63)42(33-38-27-19-13-20-28-38)60-50(66)46(35(3)4)62(54(70)72-56(8,9)10)52(68)41(58)32-37-25-17-12-18-26-37/h11-30,34-35,40-47,49,63,65H,31-33,57-59H2,1-10H3,(H,60,66)/t40-,41-,42-,43?,44-,45-,46-,47+,49+/m0/s1
• InChIKey: ZGWGDZZQKAKNSP-STCWDZPWSA-N
• XLogP: 5.83
• TPSA: 257.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	993.26
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S,3R,4R,5S,8S)-5-amino-8-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dihydroxy-9-methyl-7-oxo-1,6-diphenyldecan-2-yl]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,8S)-5-amino-8-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dihydroxy-9-methyl-7-oxo-1,6-diphenyldecan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate (CID 88511757) is tert-butyl N-[(2S)-1-[[(2S,3R,4R,5S,8S)-5-amino-8-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dihydroxy-9-methyl-7-oxo-1,6-diphenyldecan-2-yl]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,8S)-5-amino-8-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dihydroxy-9-methyl-7-oxo-1,6-diphenyldecan-2-yl]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,8S)-5-amino-8-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dihydroxy-9-methyl-7-oxo-1,6-diphenyldecan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate is CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@@H](N)C(C(=O)[C@H](C(C)C)N(C(=O)OC(C)(C)C)C(=O)[C@@H](N)Cc1ccccc1)c1ccccc1)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,8S)-5-amino-8-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dihydroxy-9-methyl-7-oxo-1,6-diphenyldecan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate?

The InChIKey is ZGWGDZZQKAKNSP-STCWDZPWSA-N. The full InChI is InChI=1S/C56H76N6O10/c1-34(2)45(61(53(69)71-55(5,6)7)51(67)40(57)31-36-23-15-11-16-24-36)48(64)43(39-29-21-14-22-30-39)44(59)49(65)47(63)42(33-38-27-19-13-20-28-38)60-50(66)46(35(3)4)62(54(70)72-56(8,9)10)52(68)41(58)32-37-25-17-12-18-26-37/h11-30,34-35,40-47,49,63,65H,31-33,57-59H2,1-10H3,(H,60,66)/t40-,41-,42-,43?,44-,45-,46-,47+,49+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S,3R,4R,5S,8S)-5-amino-8-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dihydroxy-9-methyl-7-oxo-1,6-diphenyldecan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate?

tert-butyl N-[(2S)-1-[[(2S,3R,4R,5S,8S)-5-amino-8-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dihydroxy-9-methyl-7-oxo-1,6-diphenyldecan-2-yl]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 5.83, 21 rotatable bonds, 6 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,8S)-5-amino-8-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dihydroxy-9-methyl-7-oxo-1,6-diphenyldecan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate is sourced from PubChem (CID 88511757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).