3-[[2-amino-3-[[3-phenyl-2-[[3-phenyl-2-[[3,3,6-trimethyl-6-(methylamino)heptanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid

C39H57N7O9S — CID 126690458

IUPAC3-[[2-amino-3-[[3-phenyl-2-[[3-phenyl-2-[[3,3,6-trimethyl-6-(methylamino)heptanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid
SMILESCNC(C)(C)CCC(C)(C)CC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCC(N)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C39H57N7O9S/c1-38(2,16-17-39(3,4)41-5)21-31(47)43-28(19-25-14-10-7-11-15-25)35(52)45-27(18-24-12-8-6-9-13-24)34(51)42-22-26(40)33(50)44-29(20-32(48)49)36(53)46-30(23-56)37(54)55/h6-15,26-30,41,56H,16-23,40H2,1-5H3,(H,42,51)(H,43,47)(H,44,50)(H,45,52)(H,46,53)(H,48,49)(H,54,55)
InChIKeySZJQHYFILOBISX-UHFFFAOYSA-N
MW799.99 g/mol
LogP0.54
Rot. Bonds24

About 3-[[2-amino-3-[[3-phenyl-2-[[3-phenyl-2-[[3,3,6-trimethyl-6-(methylamino)heptanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid

3-[[2-amino-3-[[3-phenyl-2-[[3-phenyl-2-[[3,3,6-trimethyl-6-(methylamino)heptanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid (PubChem CID 126690458) has the molecular formula C39H57N7O9S and a molecular weight of 799.99 g/mol. Its IUPAC name is 3-[[2-amino-3-[[3-phenyl-2-[[3-phenyl-2-[[3,3,6-trimethyl-6-(methylamino)heptanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[2-amino-3-[[3-phenyl-2-[[3-phenyl-2-[[3,3,6-trimethyl-6-(methylamino)heptanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid
PubChem CID126690458
Molecular FormulaC39H57N7O9S
Molecular Weight799.99 g/mol
Exact Mass799.39
IUPAC Name3-[[2-amino-3-[[3-phenyl-2-[[3-phenyl-2-[[3,3,6-trimethyl-6-(methylamino)heptanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid
SMILESCNC(C)(C)CCC(C)(C)CC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCC(N)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C39H57N7O9S/c1-38(2,16-17-39(3,4)41-5)21-31(47)43-28(19-25-14-10-7-11-15-25)35(52)45-27(18-24-12-8-6-9-13-24)34(51)42-22-26(40)33(50)44-29(20-32(48)49)36(53)46-30(23-56)37(54)55/h6-15,26-30,41,56H,16-23,40H2,1-5H3,(H,42,51)(H,43,47)(H,44,50)(H,45,52)(H,46,53)(H,48,49)(H,54,55)
InChIKeySZJQHYFILOBISX-UHFFFAOYSA-N
XLogP0.54
TPSA258.15 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.99
LogP ≤ 50.54
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[[2-amino-3-[[3-phenyl-2-[[3-phenyl-2-[[3,3,6-trimethyl-6-(methylamino)heptanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-2-[[(1S)-4-[[(2S)-1-[[(1R)-4-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 88884063
3-amino-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18219614
3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18219816
4-[(1-carboxy-2-sulfanylethyl)amino]-3-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18482019
3-amino-4-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18251894
4-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
CID 22653368
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 22657348
2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 22653139
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18256354
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 10234544
(3S)-3-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 10306073
4-amino-5-[[1-[[4-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697826

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-3-[[3-phenyl-2-[[3-phenyl-2-[[3,3,6-trimethyl-6-(methylamino)heptanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[2-amino-3-[[3-phenyl-2-[[3-phenyl-2-[[3,3,6-trimethyl-6-(methylamino)heptanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid (CID 126690458) is 3-[[2-amino-3-[[3-phenyl-2-[[3-phenyl-2-[[3,3,6-trimethyl-6-(methylamino)heptanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[2-amino-3-[[3-phenyl-2-[[3-phenyl-2-[[3,3,6-trimethyl-6-(methylamino)heptanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[2-amino-3-[[3-phenyl-2-[[3-phenyl-2-[[3,3,6-trimethyl-6-(methylamino)heptanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid is CNC(C)(C)CCC(C)(C)CC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCC(N)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)O.
What is the InChIKey of 3-[[2-amino-3-[[3-phenyl-2-[[3-phenyl-2-[[3,3,6-trimethyl-6-(methylamino)heptanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid?
The InChIKey is SZJQHYFILOBISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H57N7O9S/c1-38(2,16-17-39(3,4)41-5)21-31(47)43-28(19-25-14-10-7-11-15-25)35(52)45-27(18-24-12-8-6-9-13-24)34(51)42-22-26(40)33(50)44-29(20-32(48)49)36(53)46-30(23-56)37(54)55/h6-15,26-30,41,56H,16-23,40H2,1-5H3,(H,42,51)(H,43,47)(H,44,50)(H,45,52)(H,46,53)(H,48,49)(H,54,55).
What are the key properties of 3-[[2-amino-3-[[3-phenyl-2-[[3-phenyl-2-[[3,3,6-trimethyl-6-(methylamino)heptanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid?
3-[[2-amino-3-[[3-phenyl-2-[[3-phenyl-2-[[3,3,6-trimethyl-6-(methylamino)heptanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid has a molecular weight of 799.99 g/mol, XLogP of 0.54, 24 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-3-[[3-phenyl-2-[[3-phenyl-2-[[3,3,6-trimethyl-6-(methylamino)heptanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 126690458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).