4-[[2-[[3-[[(2S)-1-[[(2S)-1-[4-(deuteriooxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxo-3-tritiobutanoic acid

C24H35N5O8 — CID 167345179

IUPAC4-[[2-[[3-[[(2S)-1-[[(2S)-1-[4-(deuteriooxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxo-3-tritiobutanoic acid
SMILES[2H]OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCNC(=O)CNC(=O)C([3H])CC(=O)O)C(C)C)cc1
InChIInChI=1S/C24H35N5O8/c1-14(2)22(24(37)27-15(3)23(36)28-17-6-4-16(13-30)5-7-17)29-19(32)10-11-25-20(33)12-26-18(31)8-9-21(34)35/h4-7,14-15,22,30H,8-13H2,1-3H3,(H,25,33)(H,26,31)(H,27,37)(H,28,36)(H,29,32)(H,34,35)/t15-,22-/m0/s1/i8T,30D/t8?,15-,22-
InChIKeyBGGGQTJCYACILB-VVMLXRGPSA-N
MW524.59 g/mol
LogP-0.75
Rot. Bonds16

About 4-[[2-[[3-[[(2S)-1-[[(2S)-1-[4-(deuteriooxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxo-3-tritiobutanoic acid

4-[[2-[[3-[[(2S)-1-[[(2S)-1-[4-(deuteriooxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxo-3-tritiobutanoic acid (PubChem CID 167345179) has the molecular formula C24H35N5O8 and a molecular weight of 524.59 g/mol. Its IUPAC name is 4-[[2-[[3-[[(2S)-1-[[(2S)-1-[4-(deuteriooxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxo-3-tritiobutanoic acid.

Molecular Properties

Compound Name4-[[2-[[3-[[(2S)-1-[[(2S)-1-[4-(deuteriooxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxo-3-tritiobutanoic acid
PubChem CID167345179
Molecular FormulaC24H35N5O8
Molecular Weight524.59 g/mol
Exact Mass524.26
IUPAC Name4-[[2-[[3-[[(2S)-1-[[(2S)-1-[4-(deuteriooxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxo-3-tritiobutanoic acid
SMILES[2H]OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCNC(=O)CNC(=O)C([3H])CC(=O)O)C(C)C)cc1
InChIInChI=1S/C24H35N5O8/c1-14(2)22(24(37)27-15(3)23(36)28-17-6-4-16(13-30)5-7-17)29-19(32)10-11-25-20(33)12-26-18(31)8-9-21(34)35/h4-7,14-15,22,30H,8-13H2,1-3H3,(H,25,33)(H,26,31)(H,27,37)(H,28,36)(H,29,32)(H,34,35)/t15-,22-/m0/s1/i8T,30D/t8?,15-,22-
InChIKeyBGGGQTJCYACILB-VVMLXRGPSA-N
XLogP-0.75
TPSA203.03 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.59
LogP ≤ 5-0.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 4-[[2-[[3-[[(2S)-1-[[(2S)-1-[4-(deuteriooxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxo-3-tritiobutanoic acid with MolForge

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Related Compounds

5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(2-oxopropylcarbamoyloxymethyl)anilino]propan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid
CID 131981669
(2S)-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butanamide
CID 142602499
(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide
CID 176621814
(2R,5S)-5-amino-N-[4-(hydroxymethyl)phenyl]-2,6-dimethyl-4-oxoheptanamide;methyl (Z)-4-[[3-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-4-oxobut-2-enoate
CID 161498014
(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-(4-aminoanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 171850387
(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide
CID 155633708
4-[[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 134826813
[4-[[(2R)-2-[[2-[5-[(2-chloroacetyl)amino]pentanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 164924620
N-[2-[[1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide
CID 155704657
[4-[2-[[(2S)-3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]propanoylamino]phenyl]methyl 2-methylpropanoate;molecular hydrogen
CID 157059657
tert-butyl N-[2-[2-[2-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethyl]carbamate
CID 170901229
[(2S)-6-amino-1-[[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-1-oxohexan-2-yl]carbamic acid
CID 174212504

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[3-[[(2S)-1-[[(2S)-1-[4-(deuteriooxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxo-3-tritiobutanoic acid?
The IUPAC name of 4-[[2-[[3-[[(2S)-1-[[(2S)-1-[4-(deuteriooxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxo-3-tritiobutanoic acid (CID 167345179) is 4-[[2-[[3-[[(2S)-1-[[(2S)-1-[4-(deuteriooxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxo-3-tritiobutanoic acid.
What is the SMILES notation for 4-[[2-[[3-[[(2S)-1-[[(2S)-1-[4-(deuteriooxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxo-3-tritiobutanoic acid?
The canonical SMILES for 4-[[2-[[3-[[(2S)-1-[[(2S)-1-[4-(deuteriooxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxo-3-tritiobutanoic acid is [2H]OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCNC(=O)CNC(=O)C([3H])CC(=O)O)C(C)C)cc1.
What is the InChIKey of 4-[[2-[[3-[[(2S)-1-[[(2S)-1-[4-(deuteriooxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxo-3-tritiobutanoic acid?
The InChIKey is BGGGQTJCYACILB-VVMLXRGPSA-N. The full InChI is InChI=1S/C24H35N5O8/c1-14(2)22(24(37)27-15(3)23(36)28-17-6-4-16(13-30)5-7-17)29-19(32)10-11-25-20(33)12-26-18(31)8-9-21(34)35/h4-7,14-15,22,30H,8-13H2,1-3H3,(H,25,33)(H,26,31)(H,27,37)(H,28,36)(H,29,32)(H,34,35)/t15-,22-/m0/s1/i8T,30D/t8?,15-,22-.
What are the key properties of 4-[[2-[[3-[[(2S)-1-[[(2S)-1-[4-(deuteriooxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxo-3-tritiobutanoic acid?
4-[[2-[[3-[[(2S)-1-[[(2S)-1-[4-(deuteriooxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxo-3-tritiobutanoic acid has a molecular weight of 524.59 g/mol, XLogP of -0.75, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[3-[[(2S)-1-[[(2S)-1-[4-(deuteriooxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxo-3-tritiobutanoic acid is sourced from PubChem (CID 167345179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).