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

C54H70N8O12 — CID 22881813

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

tert-butyl N-[(2S)-4-amino-1-[[(2S,3R,4R,5S)-5-[[(2S)-4-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-1,4-dioxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate (PubChem CID 22881813) has the molecular formula C54H70N8O12 and a molecular weight of 1023.20 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-amino-1-[[(2S,3R,4R,5S)-5-[[(2S)-4-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-1,4-dioxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-4-amino-1-[[(2S,3R,4R,5S)-5-[[(2S)-4-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-1,4-dioxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate
• PubChem CID: 22881813
• Molecular Formula: C54H70N8O12
• Molecular Weight: 1023.20 g/mol
• Exact Mass: 1022.51
• IUPAC Name: tert-butyl N-[(2S)-4-amino-1-[[(2S,3R,4R,5S)-5-[[(2S)-4-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-1,4-dioxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(C(=O)[C@@H](N)Cc1ccccc1)[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)N(C(=O)OC(C)(C)C)C(=O)[C@@H](N)Cc1ccccc1
• InChI: InChI=1S/C54H70N8O12/c1-53(2,3)73-51(71)61(49(69)37(55)27-33-19-11-7-12-20-33)41(31-43(57)63)47(67)59-39(29-35-23-15-9-16-24-35)45(65)46(66)40(30-36-25-17-10-18-26-36)60-48(68)42(32-44(58)64)62(52(72)74-54(4,5)6)50(70)38(56)28-34-21-13-8-14-22-34/h7-26,37-42,45-46,65-66H,27-32,55-56H2,1-6H3,(H2,57,63)(H2,58,64)(H,59,67)(H,60,68)/t37-,38-,39-,40-,41-,42-,45+,46+/m0/s1
• InChIKey: SZNKOWBMLGPDSO-OXJLYVCPSA-N
• XLogP: 2.32
• TPSA: 330.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.20
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(2S)-4-amino-1-[[(2S,3R,4R,5S)-5-[[(2S)-4-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-1,4-dioxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate (CID 22881813) is tert-butyl N-[(2S)-4-amino-1-[[(2S,3R,4R,5S)-5-[[(2S)-4-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-1,4-dioxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate.

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

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

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

The InChIKey is SZNKOWBMLGPDSO-OXJLYVCPSA-N. The full InChI is InChI=1S/C54H70N8O12/c1-53(2,3)73-51(71)61(49(69)37(55)27-33-19-11-7-12-20-33)41(31-43(57)63)47(67)59-39(29-35-23-15-9-16-24-35)45(65)46(66)40(30-36-25-17-10-18-26-36)60-48(68)42(32-44(58)64)62(52(72)74-54(4,5)6)50(70)38(56)28-34-21-13-8-14-22-34/h7-26,37-42,45-46,65-66H,27-32,55-56H2,1-6H3,(H2,57,63)(H2,58,64)(H,59,67)(H,60,68)/t37-,38-,39-,40-,41-,42-,45+,46+/m0/s1.

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

tert-butyl N-[(2S)-4-amino-1-[[(2S,3R,4R,5S)-5-[[(2S)-4-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-1,4-dioxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate has a molecular weight of 1023.20 g/mol, XLogP of 2.32, 23 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-4-amino-1-[[(2S,3R,4R,5S)-5-[[(2S)-4-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-1,4-dioxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate is sourced from PubChem (CID 22881813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).