[4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-(3-oxobutyl)carbamate;ethane;N-(3-methyl-1-oxobutan-2-yl)butanamide

C33H60N6O7 — CID 170595677

IUPAC[4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-(3-oxobutyl)carbamate;ethane;N-(3-methyl-1-oxobutan-2-yl)butanamide
SMILESCC.CC.CCCC(=O)NC(C=O)C(C)C.CN[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCC(C)=O)cc1
InChIInChI=1S/C20H31N5O5.C9H17NO2.2C2H6/c1-14(26)10-12-25(3)20(29)30-13-15-6-8-16(9-7-15)24-18(27)17(22-2)5-4-11-23-19(21)28;1-4-5-9(12)10-8(6-11)7(2)3;2*1-2/h6-9,17,22H,4-5,10-13H2,1-3H3,(H,24,27)(H3,21,23,28);6-8H,4-5H2,1-3H3,(H,10,12);2*1-2H3/t17-;;;/m0.../s1
InChIKeyVKQMYOIJVRQLAQ-FCQHKQNSSA-N
MW652.88 g/mol
LogP4.39
Rot. Bonds17

About [4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-(3-oxobutyl)carbamate;ethane;N-(3-methyl-1-oxobutan-2-yl)butanamide

[4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-(3-oxobutyl)carbamate;ethane;N-(3-methyl-1-oxobutan-2-yl)butanamide (PubChem CID 170595677) has the molecular formula C33H60N6O7 and a molecular weight of 652.88 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-(3-oxobutyl)carbamate;ethane;N-(3-methyl-1-oxobutan-2-yl)butanamide.

Molecular Properties

Compound Name[4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-(3-oxobutyl)carbamate;ethane;N-(3-methyl-1-oxobutan-2-yl)butanamide
PubChem CID170595677
Molecular FormulaC33H60N6O7
Molecular Weight652.88 g/mol
Exact Mass652.45
IUPAC Name[4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-(3-oxobutyl)carbamate;ethane;N-(3-methyl-1-oxobutan-2-yl)butanamide
SMILESCC.CC.CCCC(=O)NC(C=O)C(C)C.CN[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCC(C)=O)cc1
InChIInChI=1S/C20H31N5O5.C9H17NO2.2C2H6/c1-14(26)10-12-25(3)20(29)30-13-15-6-8-16(9-7-15)24-18(27)17(22-2)5-4-11-23-19(21)28;1-4-5-9(12)10-8(6-11)7(2)3;2*1-2/h6-9,17,22H,4-5,10-13H2,1-3H3,(H,24,27)(H3,21,23,28);6-8H,4-5H2,1-3H3,(H,10,12);2*1-2H3/t17-;;;/m0.../s1
InChIKeyVKQMYOIJVRQLAQ-FCQHKQNSSA-N
XLogP4.39
TPSA189.03 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.88
LogP ≤ 54.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[[2-[[2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 123403414
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate
CID 163368952
[4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate
CID 155467640
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 122472539
[4-[[(2R)-2-[[(2R)-2-(2-acetamidoethylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate
CID 118018718
[4-[[(2S)-2-[[(2S)-2-[4-(2-aminoethoxy)butanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate
CID 130456380
[4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbamate;N-(3-methyl-1-oxobutan-2-yl)pentanamide;propane;propylurea
CID 162681938
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethyl-N-[2-(ethylamino)ethyl]carbamate
CID 167147568
tert-butyl N-[2-[[4-[[(2R)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 166778912
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[5-[(2-iodoacetyl)amino]pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,3-dimethylbutanoate
CID 139538229
(2S)-2-[[2-(butanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 142463880
[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate
CID 163774821

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-(3-oxobutyl)carbamate;ethane;N-(3-methyl-1-oxobutan-2-yl)butanamide?
The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-(3-oxobutyl)carbamate;ethane;N-(3-methyl-1-oxobutan-2-yl)butanamide (CID 170595677) is [4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-(3-oxobutyl)carbamate;ethane;N-(3-methyl-1-oxobutan-2-yl)butanamide.
What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-(3-oxobutyl)carbamate;ethane;N-(3-methyl-1-oxobutan-2-yl)butanamide?
The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-(3-oxobutyl)carbamate;ethane;N-(3-methyl-1-oxobutan-2-yl)butanamide is CC.CC.CCCC(=O)NC(C=O)C(C)C.CN[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCC(C)=O)cc1.
What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-(3-oxobutyl)carbamate;ethane;N-(3-methyl-1-oxobutan-2-yl)butanamide?
The InChIKey is VKQMYOIJVRQLAQ-FCQHKQNSSA-N. The full InChI is InChI=1S/C20H31N5O5.C9H17NO2.2C2H6/c1-14(26)10-12-25(3)20(29)30-13-15-6-8-16(9-7-15)24-18(27)17(22-2)5-4-11-23-19(21)28;1-4-5-9(12)10-8(6-11)7(2)3;2*1-2/h6-9,17,22H,4-5,10-13H2,1-3H3,(H,24,27)(H3,21,23,28);6-8H,4-5H2,1-3H3,(H,10,12);2*1-2H3/t17-;;;/m0.../s1.
What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-(3-oxobutyl)carbamate;ethane;N-(3-methyl-1-oxobutan-2-yl)butanamide?
[4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-(3-oxobutyl)carbamate;ethane;N-(3-methyl-1-oxobutan-2-yl)butanamide has a molecular weight of 652.88 g/mol, XLogP of 4.39, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-(3-oxobutyl)carbamate;ethane;N-(3-methyl-1-oxobutan-2-yl)butanamide is sourced from PubChem (CID 170595677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).