1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(3,3-dimethyl-2-oxobutyl)carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid

C35H53N7O10 — CID 131981777

IUPAC1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(3,3-dimethyl-2-oxobutyl)carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid
SMILESCC(C)[C@H](NC(=O)CCC(=O)N1CCC(C(=O)O)CC1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCC(=O)C(C)(C)C)cc1
InChIInChI=1S/C35H53N7O10/c1-21(2)29(41-27(44)12-13-28(45)42-17-14-23(15-18-42)32(48)49)31(47)40-25(7-6-16-37-33(36)50)30(46)39-24-10-8-22(9-11-24)20-52-34(51)38-19-26(43)35(3,4)5/h8-11,21,23,25,29H,6-7,12-20H2,1-5H3,(H,38,51)(H,39,46)(H,40,47)(H,41,44)(H,48,49)(H3,36,37,50)/t25-,29-/m0/s1
InChIKeyHMUFNZKAJLRDIA-SVEHJYQDSA-N
MW731.85 g/mol
LogP1.64
Rot. Bonds18

About 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(3,3-dimethyl-2-oxobutyl)carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid

1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(3,3-dimethyl-2-oxobutyl)carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid (PubChem CID 131981777) has the molecular formula C35H53N7O10 and a molecular weight of 731.85 g/mol. Its IUPAC name is 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(3,3-dimethyl-2-oxobutyl)carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(3,3-dimethyl-2-oxobutyl)carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid
PubChem CID131981777
Molecular FormulaC35H53N7O10
Molecular Weight731.85 g/mol
Exact Mass731.39
IUPAC Name1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(3,3-dimethyl-2-oxobutyl)carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid
SMILESCC(C)[C@H](NC(=O)CCC(=O)N1CCC(C(=O)O)CC1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCC(=O)C(C)(C)C)cc1
InChIInChI=1S/C35H53N7O10/c1-21(2)29(41-27(44)12-13-28(45)42-17-14-23(15-18-42)32(48)49)31(47)40-25(7-6-16-37-33(36)50)30(46)39-24-10-8-22(9-11-24)20-52-34(51)38-19-26(43)35(3,4)5/h8-11,21,23,25,29H,6-7,12-20H2,1-5H3,(H,38,51)(H,39,46)(H,40,47)(H,41,44)(H,48,49)(H3,36,37,50)/t25-,29-/m0/s1
InChIKeyHMUFNZKAJLRDIA-SVEHJYQDSA-N
XLogP1.64
TPSA255.43 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.85
LogP ≤ 51.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(3,3-dimethyl-2-oxobutyl)carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(3,3-dimethyl-2-oxobutyl)carbamate
CID 131981580
[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate
CID 163774821
1-[4-[[1-[[1-[4-(formamidooxymethyl)anilino]-5-(methylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carbothioic S-acid
CID 144831676
[4-[[2-[(2-acetamido-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-ethylcarbamate
CID 126713811
[4-[[(2S)-2-[[2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(3,3-dimethyl-2-oxobutyl)carbamate
CID 131981590
benzyl 6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate
CID 166868770
[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[5-[(2-iodoacetyl)amino]pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 129177817
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl aziridine-1-carboxylate
CID 155453182
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[5-[(2-iodoacetyl)amino]pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,3-dimethylbutanoate
CID 139538229
CID 174100537
CID 174100537
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(ethylamino)-2-oxoethyl]carbamate
CID 139538128
[4-[[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 171658555

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(3,3-dimethyl-2-oxobutyl)carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(3,3-dimethyl-2-oxobutyl)carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid (CID 131981777) is 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(3,3-dimethyl-2-oxobutyl)carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(3,3-dimethyl-2-oxobutyl)carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(3,3-dimethyl-2-oxobutyl)carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid is CC(C)[C@H](NC(=O)CCC(=O)N1CCC(C(=O)O)CC1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCC(=O)C(C)(C)C)cc1.
What is the InChIKey of 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(3,3-dimethyl-2-oxobutyl)carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid?
The InChIKey is HMUFNZKAJLRDIA-SVEHJYQDSA-N. The full InChI is InChI=1S/C35H53N7O10/c1-21(2)29(41-27(44)12-13-28(45)42-17-14-23(15-18-42)32(48)49)31(47)40-25(7-6-16-37-33(36)50)30(46)39-24-10-8-22(9-11-24)20-52-34(51)38-19-26(43)35(3,4)5/h8-11,21,23,25,29H,6-7,12-20H2,1-5H3,(H,38,51)(H,39,46)(H,40,47)(H,41,44)(H,48,49)(H3,36,37,50)/t25-,29-/m0/s1.
What are the key properties of 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(3,3-dimethyl-2-oxobutyl)carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid?
1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(3,3-dimethyl-2-oxobutyl)carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid has a molecular weight of 731.85 g/mol, XLogP of 1.64, 18 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(3,3-dimethyl-2-oxobutyl)carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 131981777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).