(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carboxamide

C23H41N7O6 — CID 101190422

IUPAC(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(N)=O)C(C)C
InChIInChI=1S/C23H41N7O6/c1-11(2)9-15(21(34)27-13(5)20(33)29-18(12(3)4)19(26)32)28-22(35)16-7-6-8-30(16)23(36)14(24)10-17(25)31/h11-16,18H,6-10,24H2,1-5H3,(H2,25,31)(H2,26,32)(H,27,34)(H,28,35)(H,29,33)/t13-,14-,15-,16-,18-/m0/s1
InChIKeyHLAQLMUJXLLYPM-DNCCFGNJSA-N
MW511.62 g/mol
LogP-2.16
Rot. Bonds13

About (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carboxamide (PubChem CID 101190422) has the molecular formula C23H41N7O6 and a molecular weight of 511.62 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carboxamide
PubChem CID101190422
Molecular FormulaC23H41N7O6
Molecular Weight511.62 g/mol
Exact Mass511.31
IUPAC Name(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(N)=O)C(C)C
InChIInChI=1S/C23H41N7O6/c1-11(2)9-15(21(34)27-13(5)20(33)29-18(12(3)4)19(26)32)28-22(35)16-7-6-8-30(16)23(36)14(24)10-17(25)31/h11-16,18H,6-10,24H2,1-5H3,(H2,25,31)(H2,26,32)(H,27,34)(H,28,35)(H,29,33)/t13-,14-,15-,16-,18-/m0/s1
InChIKeyHLAQLMUJXLLYPM-DNCCFGNJSA-N
XLogP-2.16
TPSA219.81 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 5-2.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 11262423
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]butanedioic acid
CID 11182366
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 102520279
2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18742901
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 11228079
N-[1-[[1-[[1-[[1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-[3-hydroxy-2-[[3-methyl-2-(methylamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
CID 163111363
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
CID 71404559
2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 22658748
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 46244539
1-[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 22652291
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S,3S)-2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 59883294
4-amino-2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 18300237

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carboxamide (CID 101190422) is (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carboxamide is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(N)=O)C(C)C.
What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is HLAQLMUJXLLYPM-DNCCFGNJSA-N. The full InChI is InChI=1S/C23H41N7O6/c1-11(2)9-15(21(34)27-13(5)20(33)29-18(12(3)4)19(26)32)28-22(35)16-7-6-8-30(16)23(36)14(24)10-17(25)31/h11-16,18H,6-10,24H2,1-5H3,(H2,25,31)(H2,26,32)(H,27,34)(H,28,35)(H,29,33)/t13-,14-,15-,16-,18-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 511.62 g/mol, XLogP of -2.16, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 101190422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).