bis(benzyl (2S,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoate);benzyl (2S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-4,8-dioxo-8-(tritylamino)octanoate

C91H118N8O23 — CID 162043486

IUPACbis(benzyl (2S,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoate);benzyl (2S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-4,8-dioxo-8-(tritylamino)octanoate
SMILESCC(O)[C@H](CC(=O)C[C@@H](CC(N)=O)C(=O)NCC(=O)[C@@H](N)CO)C(=O)OCc1ccccc1.CC(O)[C@H](CC(=O)C[C@@H](CC(N)=O)C(=O)NCC(=O)[C@@H](N)CO)C(=O)OCc1ccccc1.CC[C@H](C)C(=O)CNC(=O)[C@@H](CC(=O)C[C@H](C(=O)OCc1ccccc1)C(C)OC(C)(C)C)CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C47H56N2O7.2C22H31N3O8/c1-7-33(2)42(51)31-48-44(53)36(28-40(50)30-41(34(3)56-46(4,5)6)45(54)55-32-35-20-12-8-13-21-35)29-43(52)49-47(37-22-14-9-15-23-37,38-24-16-10-17-25-38)39-26-18-11-19-27-39;2*1-13(27)17(22(32)33-12-14-5-3-2-4-6-14)9-16(28)7-15(8-20(24)30)21(31)25-10-19(29)18(23)11-26/h8-27,33-34,36,41H,7,28-32H2,1-6H3,(H,48,53)(H,49,52);2*2-6,13,15,17-18,26-27H,7-12,23H2,1H3,(H2,24,30)(H,25,31)/t33-,34?,36-,41-;2*13?,15-,17-,18-/m000/s1
InChIKeyYXOYGLWUDOCDLC-OQQKXZDVSA-N
MW1691.98 g/mol
LogP4.89
Rot. Bonds50

About bis(benzyl (2S,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoate);benzyl (2S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-4,8-dioxo-8-(tritylamino)octanoate

bis(benzyl (2S,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoate);benzyl (2S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-4,8-dioxo-8-(tritylamino)octanoate (PubChem CID 162043486) has the molecular formula C91H118N8O23 and a molecular weight of 1691.98 g/mol. Its IUPAC name is bis(benzyl (2S,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoate);benzyl (2S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-4,8-dioxo-8-(tritylamino)octanoate.

Molecular Properties

Compound Namebis(benzyl (2S,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoate);benzyl (2S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-4,8-dioxo-8-(tritylamino)octanoate
PubChem CID162043486
Molecular FormulaC91H118N8O23
Molecular Weight1691.98 g/mol
Exact Mass1690.83
IUPAC Namebis(benzyl (2S,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoate);benzyl (2S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-4,8-dioxo-8-(tritylamino)octanoate
SMILESCC(O)[C@H](CC(=O)C[C@@H](CC(N)=O)C(=O)NCC(=O)[C@@H](N)CO)C(=O)OCc1ccccc1.CC(O)[C@H](CC(=O)C[C@@H](CC(N)=O)C(=O)NCC(=O)[C@@H](N)CO)C(=O)OCc1ccccc1.CC[C@H](C)C(=O)CNC(=O)[C@@H](CC(=O)C[C@H](C(=O)OCc1ccccc1)C(C)OC(C)(C)C)CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C47H56N2O7.2C22H31N3O8/c1-7-33(2)42(51)31-48-44(53)36(28-40(50)30-41(34(3)56-46(4,5)6)45(54)55-32-35-20-12-8-13-21-35)29-43(52)49-47(37-22-14-9-15-23-37,38-24-16-10-17-25-38)39-26-18-11-19-27-39;2*1-13(27)17(22(32)33-12-14-5-3-2-4-6-14)9-16(28)7-15(8-20(24)30)21(31)25-10-19(29)18(23)11-26/h8-27,33-34,36,41H,7,28-32H2,1-6H3,(H,48,53)(H,49,52);2*2-6,13,15,17-18,26-27H,7-12,23H2,1H3,(H2,24,30)(H,25,31)/t33-,34?,36-,41-;2*13?,15-,17-,18-/m000/s1
InChIKeyYXOYGLWUDOCDLC-OQQKXZDVSA-N
XLogP4.89
TPSA526.09 Ų
H-Bond Donors12
H-Bond Acceptors25
Rotatable Bonds50
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001691.98
LogP ≤ 54.89
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze bis(benzyl (2S,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoate);benzyl (2S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-4,8-dioxo-8-(tritylamino)octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
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 158280844
(2R,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoic acid
CID 159122174
benzyl (2R)-2-amino-4-oxo-4-(tritylamino)butanoate
CID 11488105
benzyl (2R)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoate
CID 11388759
benzyl (2S)-4-oxo-2-(phenylmethoxycarbonylaminomethyl)-4-(tritylamino)butanoate
CID 11157796
benzyl (2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 14521302
tert-butyl (2S)-2-[[2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]acetyl]amino]-4-methylpentanoate
CID 164909744
benzyl (3R)-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate
CID 158977927
tert-butyl (2S)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate
CID 154618545
tert-butyl N-[(2S)-1-[[(3S)-2,5-dioxo-3-(phenylmethoxycarbonylamino)-5-(tritylamino)pentyl]amino]butan-2-yl]carbamate
CID 159786364
benzyl N-[1-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxy]butyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
CID 158370703

Frequently Asked Questions

What is the IUPAC name of bis(benzyl (2S,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoate);benzyl (2S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-4,8-dioxo-8-(tritylamino)octanoate?
The IUPAC name of bis(benzyl (2S,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoate);benzyl (2S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-4,8-dioxo-8-(tritylamino)octanoate (CID 162043486) is bis(benzyl (2S,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoate);benzyl (2S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-4,8-dioxo-8-(tritylamino)octanoate.
What is the SMILES notation for bis(benzyl (2S,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoate);benzyl (2S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-4,8-dioxo-8-(tritylamino)octanoate?
The canonical SMILES for bis(benzyl (2S,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoate);benzyl (2S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-4,8-dioxo-8-(tritylamino)octanoate is CC(O)[C@H](CC(=O)C[C@@H](CC(N)=O)C(=O)NCC(=O)[C@@H](N)CO)C(=O)OCc1ccccc1.CC(O)[C@H](CC(=O)C[C@@H](CC(N)=O)C(=O)NCC(=O)[C@@H](N)CO)C(=O)OCc1ccccc1.CC[C@H](C)C(=O)CNC(=O)[C@@H](CC(=O)C[C@H](C(=O)OCc1ccccc1)C(C)OC(C)(C)C)CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of bis(benzyl (2S,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoate);benzyl (2S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-4,8-dioxo-8-(tritylamino)octanoate?
The InChIKey is YXOYGLWUDOCDLC-OQQKXZDVSA-N. The full InChI is InChI=1S/C47H56N2O7.2C22H31N3O8/c1-7-33(2)42(51)31-48-44(53)36(28-40(50)30-41(34(3)56-46(4,5)6)45(54)55-32-35-20-12-8-13-21-35)29-43(52)49-47(37-22-14-9-15-23-37,38-24-16-10-17-25-38)39-26-18-11-19-27-39;2*1-13(27)17(22(32)33-12-14-5-3-2-4-6-14)9-16(28)7-15(8-20(24)30)21(31)25-10-19(29)18(23)11-26/h8-27,33-34,36,41H,7,28-32H2,1-6H3,(H,48,53)(H,49,52);2*2-6,13,15,17-18,26-27H,7-12,23H2,1H3,(H2,24,30)(H,25,31)/t33-,34?,36-,41-;2*13?,15-,17-,18-/m000/s1.
What are the key properties of bis(benzyl (2S,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoate);benzyl (2S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-4,8-dioxo-8-(tritylamino)octanoate?
bis(benzyl (2S,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoate);benzyl (2S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-4,8-dioxo-8-(tritylamino)octanoate has a molecular weight of 1691.98 g/mol, XLogP of 4.89, 50 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzyl (2S,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoate);benzyl (2S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-4,8-dioxo-8-(tritylamino)octanoate is sourced from PubChem (CID 162043486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).