(2S)-N,4-dimethyl-2-[methyl-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]amino]-N-[(2S)-4-methyl-1-[methyl-[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl]pentanamide

C28H53N5O5 — CID 58616910

IUPAC(2S)-N,4-dimethyl-2-[methyl-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]amino]-N-[(2S)-4-methyl-1-[methyl-[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl]pentanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(C)=O)C(C)C
InChIInChI=1S/C28H53N5O5/c1-16(2)14-22(31(11)26(36)20(8)30-25(35)19(7)29-10)27(37)32(12)23(15-17(3)4)28(38)33(13)24(18(5)6)21(9)34/h16-20,22-24,29H,14-15H2,1-13H3,(H,30,35)/t19-,20+,22-,23-,24-/m0/s1
InChIKeyQZFOOOOWWVMWMH-IOXZRWQCSA-N
MW539.76 g/mol
LogP1.92
Rot. Bonds15

About (2S)-N,4-dimethyl-2-[methyl-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]amino]-N-[(2S)-4-methyl-1-[methyl-[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl]pentanamide

(2S)-N,4-dimethyl-2-[methyl-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]amino]-N-[(2S)-4-methyl-1-[methyl-[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl]pentanamide (PubChem CID 58616910) has the molecular formula C28H53N5O5 and a molecular weight of 539.76 g/mol. Its IUPAC name is (2S)-N,4-dimethyl-2-[methyl-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]amino]-N-[(2S)-4-methyl-1-[methyl-[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-N,4-dimethyl-2-[methyl-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]amino]-N-[(2S)-4-methyl-1-[methyl-[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl]pentanamide
PubChem CID58616910
Molecular FormulaC28H53N5O5
Molecular Weight539.76 g/mol
Exact Mass539.40
IUPAC Name(2S)-N,4-dimethyl-2-[methyl-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]amino]-N-[(2S)-4-methyl-1-[methyl-[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl]pentanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(C)=O)C(C)C
InChIInChI=1S/C28H53N5O5/c1-16(2)14-22(31(11)26(36)20(8)30-25(35)19(7)29-10)27(37)32(12)23(15-17(3)4)28(38)33(13)24(18(5)6)21(9)34/h16-20,22-24,29H,14-15H2,1-13H3,(H,30,35)/t19-,20+,22-,23-,24-/m0/s1
InChIKeyQZFOOOOWWVMWMH-IOXZRWQCSA-N
XLogP1.92
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.76
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N,4-dimethyl-2-[methyl-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]amino]-N-[(2S)-4-methyl-1-[methyl-[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl]pentanamide 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

Elastins
CID 439221
L-Alanyl-L-valyl-L-prolyl-L-isoleucinamide
CID 23646361
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(2-ethylbutyl)pyrrolidine-2-carboxamide
CID 11417324
(2S)-N-(2-amino-2-oxoethyl)-4-methyl-2-[[(2S)-pyrrolidin-2-yl]methylamino]pentanamide
CID 131032
AC-Leu-val-lys-aldehyde
CID 7408462
Ac-Leu-Leu-Leu-al
CID 9864840
H-Lys-Leu-Ala-Leu-Lys-Leu-Ala-Leu-Lys-Ala-Leu-Lys-Ala-Ala-Leu-Lys-Leu-Ala-NH2
CID 10464272
Immunosuppressant Cyclosporin O
CID 11170764
2-Acetylamino-4-methyl-pentanoic acid [1-(5-amino-1-formyl-pentylcarbamoyl)-3-methyl-butyl]-amide
CID 73345753
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-N-(3,3,3-trifluoro-1-methyl-2-oxo-propyl)pentanediamide
CID 10673255
(S)-2-[(S)-2-((S)-2-Acetylamino-3-methyl-butanoylamino)-4,4-dimethyl-pentanoylamino]-N4,N4-dimethyl-N1-(3,3,3-trifluoro-1-methyl-2-oxo-propyl)-succinamide
CID 10721405
Chrysosporide
CID 16091636

Frequently Asked Questions

What is the IUPAC name of (2S)-N,4-dimethyl-2-[methyl-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]amino]-N-[(2S)-4-methyl-1-[methyl-[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl]pentanamide?
The IUPAC name of (2S)-N,4-dimethyl-2-[methyl-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]amino]-N-[(2S)-4-methyl-1-[methyl-[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl]pentanamide (CID 58616910) is (2S)-N,4-dimethyl-2-[methyl-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]amino]-N-[(2S)-4-methyl-1-[methyl-[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl]pentanamide.
What is the SMILES notation for (2S)-N,4-dimethyl-2-[methyl-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]amino]-N-[(2S)-4-methyl-1-[methyl-[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl]pentanamide?
The canonical SMILES for (2S)-N,4-dimethyl-2-[methyl-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]amino]-N-[(2S)-4-methyl-1-[methyl-[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl]pentanamide is CN[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(C)=O)C(C)C.
What is the InChIKey of (2S)-N,4-dimethyl-2-[methyl-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]amino]-N-[(2S)-4-methyl-1-[methyl-[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl]pentanamide?
The InChIKey is QZFOOOOWWVMWMH-IOXZRWQCSA-N. The full InChI is InChI=1S/C28H53N5O5/c1-16(2)14-22(31(11)26(36)20(8)30-25(35)19(7)29-10)27(37)32(12)23(15-17(3)4)28(38)33(13)24(18(5)6)21(9)34/h16-20,22-24,29H,14-15H2,1-13H3,(H,30,35)/t19-,20+,22-,23-,24-/m0/s1.
What are the key properties of (2S)-N,4-dimethyl-2-[methyl-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]amino]-N-[(2S)-4-methyl-1-[methyl-[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl]pentanamide?
(2S)-N,4-dimethyl-2-[methyl-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]amino]-N-[(2S)-4-methyl-1-[methyl-[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl]pentanamide has a molecular weight of 539.76 g/mol, XLogP of 1.92, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,4-dimethyl-2-[methyl-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]amino]-N-[(2S)-4-methyl-1-[methyl-[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl]pentanamide is sourced from PubChem (CID 58616910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).