4-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(ethylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoic acid

C21H38N6O7 — CID 170093925

IUPAC4-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(ethylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoic acid
SMILESCCNC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)C(C)CC(=O)O)C(C)C
InChIInChI=1S/C21H38N6O7/c1-6-23-19(32)14(8-7-9-24-21(22)34)26-20(33)16(11(2)3)27-18(31)13(5)25-17(30)12(4)10-15(28)29/h11-14,16H,6-10H2,1-5H3,(H,23,32)(H,25,30)(H,26,33)(H,27,31)(H,28,29)(H3,22,24,34)/t12?,13-,14-,16-/m0/s1
InChIKeyWBIGVLOGIIZWSY-YIGWGJNQSA-N
MW486.57 g/mol
LogP-1.19
Rot. Bonds15

About 4-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(ethylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoic acid

4-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(ethylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoic acid (PubChem CID 170093925) has the molecular formula C21H38N6O7 and a molecular weight of 486.57 g/mol. Its IUPAC name is 4-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(ethylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(ethylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoic acid
PubChem CID170093925
Molecular FormulaC21H38N6O7
Molecular Weight486.57 g/mol
Exact Mass486.28
IUPAC Name4-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(ethylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoic acid
SMILESCCNC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)C(C)CC(=O)O)C(C)C
InChIInChI=1S/C21H38N6O7/c1-6-23-19(32)14(8-7-9-24-21(22)34)26-20(33)16(11(2)3)27-18(31)13(5)25-17(30)12(4)10-15(28)29/h11-14,16H,6-10H2,1-5H3,(H,23,32)(H,25,30)(H,26,33)(H,27,31)(H,28,29)(H3,22,24,34)/t12?,13-,14-,16-/m0/s1
InChIKeyWBIGVLOGIIZWSY-YIGWGJNQSA-N
XLogP-1.19
TPSA208.82 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 5-1.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(ethylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-N-tert-butyl-5-(carbamoylamino)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]pentanamide
CID 170038657
(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(1S)-4-(carbamoylamino)-1-carboxybutyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 175785735
N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide
CID 126714803
N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide;ethane
CID 178057919
(2S)-2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 170206345
(2S)-5-(carbamoylamino)-2-[[2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoic acid
CID 174111925
(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-(carbamoylamino)pentanoic acid
CID 175845382
(2R)-N-[(4R)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide
CID 154980071
5-(carbamoylamino)-2-[[3-methyl-2-(methylsulfanylamino)butanoyl]amino]-N-propan-2-ylpentanamide
CID 146434367
N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide;ethane
CID 178154485
(2S)-2-[[(2S)-2,3-bis(methylamino)propanoyl]amino]-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methylbutanamide
CID 155400419
2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]ethyl-methylphosphinic acid
CID 118362398

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(ethylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoic acid?
The IUPAC name of 4-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(ethylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoic acid (CID 170093925) is 4-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(ethylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(ethylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(ethylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoic acid is CCNC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)C(C)CC(=O)O)C(C)C.
What is the InChIKey of 4-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(ethylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoic acid?
The InChIKey is WBIGVLOGIIZWSY-YIGWGJNQSA-N. The full InChI is InChI=1S/C21H38N6O7/c1-6-23-19(32)14(8-7-9-24-21(22)34)26-20(33)16(11(2)3)27-18(31)13(5)25-17(30)12(4)10-15(28)29/h11-14,16H,6-10H2,1-5H3,(H,23,32)(H,25,30)(H,26,33)(H,27,31)(H,28,29)(H3,22,24,34)/t12?,13-,14-,16-/m0/s1.
What are the key properties of 4-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(ethylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoic acid?
4-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(ethylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoic acid has a molecular weight of 486.57 g/mol, XLogP of -1.19, 15 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(ethylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 170093925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).