(2S)-N-[(3S)-3-amino-4-hydroxy-2-oxobutyl]-2-[(3S)-3-amino-4-hydroxy-2-oxopentyl]butanediamide;tert-butyl N-[(3S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[(2-methylpropan-2-yl)oxy]-4,8-dioxo-8-(tritylamino)octan-3-yl]carbamate

C56H81N7O13 — CID 158280843

About (2S)-N-[(3S)-3-amino-4-hydroxy-2-oxobutyl]-2-[(3S)-3-amino-4-hydroxy-2-oxopentyl]butanediamide;tert-butyl N-[(3S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[(2-methylpropan-2-yl)oxy]-4,8-dioxo-8-(tritylamino)octan-3-yl]carbamate

(2S)-N-[(3S)-3-amino-4-hydroxy-2-oxobutyl]-2-[(3S)-3-amino-4-hydroxy-2-oxopentyl]butanediamide;tert-butyl N-[(3S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[(2-methylpropan-2-yl)oxy]-4,8-dioxo-8-(tritylamino)octan-3-yl]carbamate (PubChem CID 158280843) has the molecular formula C56H81N7O13 and a molecular weight of 1060.30 g/mol. Its IUPAC name is (2S)-N-[(3S)-3-amino-4-hydroxy-2-oxobutyl]-2-[(3S)-3-amino-4-hydroxy-2-oxopentyl]butanediamide;tert-butyl N-[(3S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[(2-methylpropan-2-yl)oxy]-4,8-dioxo-8-(tritylamino)octan-3-yl]carbamate.

Molecular Properties

• Compound Name: (2S)-N-[(3S)-3-amino-4-hydroxy-2-oxobutyl]-2-[(3S)-3-amino-4-hydroxy-2-oxopentyl]butanediamide;tert-butyl N-[(3S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[(2-methylpropan-2-yl)oxy]-4,8-dioxo-8-(tritylamino)octan-3-yl]carbamate
• PubChem CID: 158280843
• Molecular Formula: C56H81N7O13
• Molecular Weight: 1060.30 g/mol
• Exact Mass: 1059.59
• IUPAC Name: (2S)-N-[(3S)-3-amino-4-hydroxy-2-oxobutyl]-2-[(3S)-3-amino-4-hydroxy-2-oxopentyl]butanediamide;tert-butyl N-[(3S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[(2-methylpropan-2-yl)oxy]-4,8-dioxo-8-(tritylamino)octan-3-yl]carbamate
• SMILES: CC(O)[C@H](N)C(=O)C[C@@H](CC(N)=O)C(=O)NCC(=O)[C@@H](N)CO.CC[C@H](C)C(=O)CNC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)OC(C)(C)C
• InChI: InChI=1S/C43H57N3O7.C13H24N4O6/c1-10-29(2)36(48)28-44-39(50)31(26-35(47)38(30(3)52-41(4,5)6)45-40(51)53-42(7,8)9)27-37(49)46-43(32-20-14-11-15-21-32,33-22-16-12-17-23-33)34-24-18-13-19-25-34;1-6(19)12(16)9(20)2-7(3-11(15)22)13(23)17-4-10(21)8(14)5-18/h11-25,29-31,38H,10,26-28H2,1-9H3,(H,44,50)(H,45,51)(H,46,49);6-8,12,18-19H,2-5,14,16H2,1H3,(H2,15,22)(H,17,23)/t29-,30?,31-,38-;6?,7-,8-,12-/m00/s1
• InChIKey: GKENQGMWBLUGCX-YYOBUWPUSA-N
• XLogP: 3.04
• TPSA: 338.73 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.30
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-3-amino-4-hydroxy-2-oxobutyl]-2-[(3S)-3-amino-4-hydroxy-2-oxopentyl]butanediamide;tert-butyl N-[(3S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[(2-methylpropan-2-yl)oxy]-4,8-dioxo-8-(tritylamino)octan-3-yl]carbamate?

The IUPAC name of (2S)-N-[(3S)-3-amino-4-hydroxy-2-oxobutyl]-2-[(3S)-3-amino-4-hydroxy-2-oxopentyl]butanediamide;tert-butyl N-[(3S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[(2-methylpropan-2-yl)oxy]-4,8-dioxo-8-(tritylamino)octan-3-yl]carbamate (CID 158280843) is (2S)-N-[(3S)-3-amino-4-hydroxy-2-oxobutyl]-2-[(3S)-3-amino-4-hydroxy-2-oxopentyl]butanediamide;tert-butyl N-[(3S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[(2-methylpropan-2-yl)oxy]-4,8-dioxo-8-(tritylamino)octan-3-yl]carbamate.

What is the SMILES notation for (2S)-N-[(3S)-3-amino-4-hydroxy-2-oxobutyl]-2-[(3S)-3-amino-4-hydroxy-2-oxopentyl]butanediamide;tert-butyl N-[(3S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[(2-methylpropan-2-yl)oxy]-4,8-dioxo-8-(tritylamino)octan-3-yl]carbamate?

The canonical SMILES for (2S)-N-[(3S)-3-amino-4-hydroxy-2-oxobutyl]-2-[(3S)-3-amino-4-hydroxy-2-oxopentyl]butanediamide;tert-butyl N-[(3S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[(2-methylpropan-2-yl)oxy]-4,8-dioxo-8-(tritylamino)octan-3-yl]carbamate is CC(O)[C@H](N)C(=O)C[C@@H](CC(N)=O)C(=O)NCC(=O)[C@@H](N)CO.CC[C@H](C)C(=O)CNC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)OC(C)(C)C.

What is the InChIKey of (2S)-N-[(3S)-3-amino-4-hydroxy-2-oxobutyl]-2-[(3S)-3-amino-4-hydroxy-2-oxopentyl]butanediamide;tert-butyl N-[(3S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[(2-methylpropan-2-yl)oxy]-4,8-dioxo-8-(tritylamino)octan-3-yl]carbamate?

The InChIKey is GKENQGMWBLUGCX-YYOBUWPUSA-N. The full InChI is InChI=1S/C43H57N3O7.C13H24N4O6/c1-10-29(2)36(48)28-44-39(50)31(26-35(47)38(30(3)52-41(4,5)6)45-40(51)53-42(7,8)9)27-37(49)46-43(32-20-14-11-15-21-32,33-22-16-12-17-23-33)34-24-18-13-19-25-34;1-6(19)12(16)9(20)2-7(3-11(15)22)13(23)17-4-10(21)8(14)5-18/h11-25,29-31,38H,10,26-28H2,1-9H3,(H,44,50)(H,45,51)(H,46,49);6-8,12,18-19H,2-5,14,16H2,1H3,(H2,15,22)(H,17,23)/t29-,30?,31-,38-;6?,7-,8-,12-/m00/s1.

What are the key properties of (2S)-N-[(3S)-3-amino-4-hydroxy-2-oxobutyl]-2-[(3S)-3-amino-4-hydroxy-2-oxopentyl]butanediamide;tert-butyl N-[(3S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[(2-methylpropan-2-yl)oxy]-4,8-dioxo-8-(tritylamino)octan-3-yl]carbamate?

(2S)-N-[(3S)-3-amino-4-hydroxy-2-oxobutyl]-2-[(3S)-3-amino-4-hydroxy-2-oxopentyl]butanediamide;tert-butyl N-[(3S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[(2-methylpropan-2-yl)oxy]-4,8-dioxo-8-(tritylamino)octan-3-yl]carbamate has a molecular weight of 1060.30 g/mol, XLogP of 3.04, 28 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S)-3-amino-4-hydroxy-2-oxobutyl]-2-[(3S)-3-amino-4-hydroxy-2-oxopentyl]butanediamide;tert-butyl N-[(3S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[(2-methylpropan-2-yl)oxy]-4,8-dioxo-8-(tritylamino)octan-3-yl]carbamate is sourced from PubChem (CID 158280843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).