dimethyl 2-[4-[(1R)-1-[butanoyl(methyl)amino]-2-[[(2S)-4-hydroxy-4-methyl-1-[[methyl-[[methyl(methylcarbamoyl)carbamoyl]carbamoylcarbamoyl]carbamoyl]amino]-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]sulfanylbutyl]propanedioate

C31H52N8O13S — CID 90430020

IUPACdimethyl 2-[4-[(1R)-1-[butanoyl(methyl)amino]-2-[[(2S)-4-hydroxy-4-methyl-1-[[methyl-[[methyl(methylcarbamoyl)carbamoyl]carbamoylcarbamoyl]carbamoyl]amino]-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]sulfanylbutyl]propanedioate
SMILESCCCC(=O)N(C)[C@H](SCCCCC(C(=O)OC)C(=O)OC)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)NC(=O)N(C)C(=O)NC(=O)NC(=O)N(C)C(=O)NC
InChIInChI=1S/C31H52N8O13S/c1-11-14-20(40)37(6)23(53-16-13-12-15-18(24(43)51-9)25(44)52-10)22(42)36(5)19(17-31(2,3)50)21(41)33-28(47)39(8)30(49)35-26(45)34-29(48)38(7)27(46)32-4/h18-19,23,50H,11-17H2,1-10H3,(H,32,46)(H,33,41,47)(H2,34,35,45,48,49)/t19-,23+/m0/s1
InChIKeyRTGVJUHNNREVPM-WMZHIEFXSA-N
MW776.87 g/mol
LogP0.40
Rot. Bonds16

About dimethyl 2-[4-[(1R)-1-[butanoyl(methyl)amino]-2-[[(2S)-4-hydroxy-4-methyl-1-[[methyl-[[methyl(methylcarbamoyl)carbamoyl]carbamoylcarbamoyl]carbamoyl]amino]-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]sulfanylbutyl]propanedioate

dimethyl 2-[4-[(1R)-1-[butanoyl(methyl)amino]-2-[[(2S)-4-hydroxy-4-methyl-1-[[methyl-[[methyl(methylcarbamoyl)carbamoyl]carbamoylcarbamoyl]carbamoyl]amino]-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]sulfanylbutyl]propanedioate (PubChem CID 90430020) has the molecular formula C31H52N8O13S and a molecular weight of 776.87 g/mol. Its IUPAC name is dimethyl 2-[4-[(1R)-1-[butanoyl(methyl)amino]-2-[[(2S)-4-hydroxy-4-methyl-1-[[methyl-[[methyl(methylcarbamoyl)carbamoyl]carbamoylcarbamoyl]carbamoyl]amino]-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]sulfanylbutyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[4-[(1R)-1-[butanoyl(methyl)amino]-2-[[(2S)-4-hydroxy-4-methyl-1-[[methyl-[[methyl(methylcarbamoyl)carbamoyl]carbamoylcarbamoyl]carbamoyl]amino]-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]sulfanylbutyl]propanedioate
PubChem CID90430020
Molecular FormulaC31H52N8O13S
Molecular Weight776.87 g/mol
Exact Mass776.34
IUPAC Namedimethyl 2-[4-[(1R)-1-[butanoyl(methyl)amino]-2-[[(2S)-4-hydroxy-4-methyl-1-[[methyl-[[methyl(methylcarbamoyl)carbamoyl]carbamoylcarbamoyl]carbamoyl]amino]-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]sulfanylbutyl]propanedioate
SMILESCCCC(=O)N(C)[C@H](SCCCCC(C(=O)OC)C(=O)OC)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)NC(=O)N(C)C(=O)NC(=O)NC(=O)N(C)C(=O)NC
InChIInChI=1S/C31H52N8O13S/c1-11-14-20(40)37(6)23(53-16-13-12-15-18(24(43)51-9)25(44)52-10)22(42)36(5)19(17-31(2,3)50)21(41)33-28(47)39(8)30(49)35-26(45)34-29(48)38(7)27(46)32-4/h18-19,23,50H,11-17H2,1-10H3,(H,32,46)(H,33,41,47)(H2,34,35,45,48,49)/t19-,23+/m0/s1
InChIKeyRTGVJUHNNREVPM-WMZHIEFXSA-N
XLogP0.40
TPSA270.47 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.87
LogP ≤ 50.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze dimethyl 2-[4-[(1R)-1-[butanoyl(methyl)amino]-2-[[(2S)-4-hydroxy-4-methyl-1-[[methyl-[[methyl(methylcarbamoyl)carbamoyl]carbamoylcarbamoyl]carbamoyl]amino]-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]sulfanylbutyl]propanedioate 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)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-[3-[ethyl(propan-2-yl)amino]propylsulfanyl]acetyl]-methylamino]-4-methoxy-4-methylpentanamide
CID 129027932
dimethyl 2-dodecylpropanedioate
CID 158514957
(2R)-N-[(2S)-1-amino-4-hydroxy-4-methyl-1-oxopentan-2-yl]-2-[butanoyl(methyl)amino]-5-hydroxy-4-(hydroxymethyl)-N-methylpentanamide
CID 118889957
tetramethyl pentane-1,1,5,5-tetracarboxylate
CID 2266639
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-[2-(diethylamino)ethylsulfanyl]acetyl]-methylamino]-3-methylbutanoyl]carbamoyl-methylamino]-4-methylpentanoyl]amino]propanoyl]carbamoyl-methylamino]-N,4-dimethylpentanamide
CID 88578556
methyl 3,4-dioxo-2-tetradecyloctadecanoate
CID 141348493
methyl 2-acetyloctadecanoate
CID 88766742
(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-propan-2-ylsulfanylacetyl]-methylamino]-4-methylpentanamide
CID 118882604
methyl 2-[methyl-[2-(methylamino)-2-oxoethyl]amino]hexanoate
CID 115868845
5-ethoxy-2-methoxycarbonylpentanoic acid
CID 103973323
(2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3-[(2E)-2-[2-(diethylamino)ethylidene]pentyl]sulfanylpropanoyl]-methylamino]-4-hydroxy-4-methylpentanamide
CID 118889759
methyl 3,6-dioxo-2-pentylheptanoate
CID 24971489

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[4-[(1R)-1-[butanoyl(methyl)amino]-2-[[(2S)-4-hydroxy-4-methyl-1-[[methyl-[[methyl(methylcarbamoyl)carbamoyl]carbamoylcarbamoyl]carbamoyl]amino]-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]sulfanylbutyl]propanedioate?
The IUPAC name of dimethyl 2-[4-[(1R)-1-[butanoyl(methyl)amino]-2-[[(2S)-4-hydroxy-4-methyl-1-[[methyl-[[methyl(methylcarbamoyl)carbamoyl]carbamoylcarbamoyl]carbamoyl]amino]-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]sulfanylbutyl]propanedioate (CID 90430020) is dimethyl 2-[4-[(1R)-1-[butanoyl(methyl)amino]-2-[[(2S)-4-hydroxy-4-methyl-1-[[methyl-[[methyl(methylcarbamoyl)carbamoyl]carbamoylcarbamoyl]carbamoyl]amino]-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]sulfanylbutyl]propanedioate.
What is the SMILES notation for dimethyl 2-[4-[(1R)-1-[butanoyl(methyl)amino]-2-[[(2S)-4-hydroxy-4-methyl-1-[[methyl-[[methyl(methylcarbamoyl)carbamoyl]carbamoylcarbamoyl]carbamoyl]amino]-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]sulfanylbutyl]propanedioate?
The canonical SMILES for dimethyl 2-[4-[(1R)-1-[butanoyl(methyl)amino]-2-[[(2S)-4-hydroxy-4-methyl-1-[[methyl-[[methyl(methylcarbamoyl)carbamoyl]carbamoylcarbamoyl]carbamoyl]amino]-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]sulfanylbutyl]propanedioate is CCCC(=O)N(C)[C@H](SCCCCC(C(=O)OC)C(=O)OC)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)NC(=O)N(C)C(=O)NC(=O)NC(=O)N(C)C(=O)NC.
What is the InChIKey of dimethyl 2-[4-[(1R)-1-[butanoyl(methyl)amino]-2-[[(2S)-4-hydroxy-4-methyl-1-[[methyl-[[methyl(methylcarbamoyl)carbamoyl]carbamoylcarbamoyl]carbamoyl]amino]-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]sulfanylbutyl]propanedioate?
The InChIKey is RTGVJUHNNREVPM-WMZHIEFXSA-N. The full InChI is InChI=1S/C31H52N8O13S/c1-11-14-20(40)37(6)23(53-16-13-12-15-18(24(43)51-9)25(44)52-10)22(42)36(5)19(17-31(2,3)50)21(41)33-28(47)39(8)30(49)35-26(45)34-29(48)38(7)27(46)32-4/h18-19,23,50H,11-17H2,1-10H3,(H,32,46)(H,33,41,47)(H2,34,35,45,48,49)/t19-,23+/m0/s1.
What are the key properties of dimethyl 2-[4-[(1R)-1-[butanoyl(methyl)amino]-2-[[(2S)-4-hydroxy-4-methyl-1-[[methyl-[[methyl(methylcarbamoyl)carbamoyl]carbamoylcarbamoyl]carbamoyl]amino]-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]sulfanylbutyl]propanedioate?
dimethyl 2-[4-[(1R)-1-[butanoyl(methyl)amino]-2-[[(2S)-4-hydroxy-4-methyl-1-[[methyl-[[methyl(methylcarbamoyl)carbamoyl]carbamoylcarbamoyl]carbamoyl]amino]-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]sulfanylbutyl]propanedioate has a molecular weight of 776.87 g/mol, XLogP of 0.40, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[4-[(1R)-1-[butanoyl(methyl)amino]-2-[[(2S)-4-hydroxy-4-methyl-1-[[methyl-[[methyl(methylcarbamoyl)carbamoyl]carbamoylcarbamoyl]carbamoyl]amino]-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]sulfanylbutyl]propanedioate is sourced from PubChem (CID 90430020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).