2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid

C27H47N7O8 — CID 175723949

IUPAC2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)CN)C(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C
InChIInChI=1S/C27H47N7O8/c1-14(2)10-17(31-26(41)23(16(5)6)32-19(35)11-28)27(42)34-9-7-8-18(34)24(39)29-12-20(36)33-22(15(3)4)25(40)30-13-21(37)38/h14-18,22-23H,7-13,28H2,1-6H3,(H,29,39)(H,30,40)(H,31,41)(H,32,35)(H,33,36)(H,37,38)/t17-,18-,22-,23-/m0/s1
InChIKeyPWNFTKTWMCWDQA-PTRHGPIFSA-N
MW597.71 g/mol
LogP-1.93
Rot. Bonds16

About 2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid

2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid (PubChem CID 175723949) has the molecular formula C27H47N7O8 and a molecular weight of 597.71 g/mol. Its IUPAC name is 2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid
PubChem CID175723949
Molecular FormulaC27H47N7O8
Molecular Weight597.71 g/mol
Exact Mass597.35
IUPAC Name2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)CN)C(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C
InChIInChI=1S/C27H47N7O8/c1-14(2)10-17(31-26(41)23(16(5)6)32-19(35)11-28)27(42)34-9-7-8-18(34)24(39)29-12-20(36)33-22(15(3)4)25(40)30-13-21(37)38/h14-18,22-23H,7-13,28H2,1-6H3,(H,29,39)(H,30,40)(H,31,41)(H,32,35)(H,33,36)(H,37,38)/t17-,18-,22-,23-/m0/s1
InChIKeyPWNFTKTWMCWDQA-PTRHGPIFSA-N
XLogP-1.93
TPSA229.13 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.71
LogP ≤ 5-1.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid
CID 175723917
2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 175746831
2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 71376876
2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 25151831
2-[[(2S)-1-[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 10416081
(3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 25151270
2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 25152833
1-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 23320429
2-[[1-[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18306551
2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid
CID 25151076
2-[[2-[[2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 19867878
2-[[(2S)-1-[(2S,3S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 71404044

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid (CID 175723949) is 2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CN)C(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C.
What is the InChIKey of 2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid?
The InChIKey is PWNFTKTWMCWDQA-PTRHGPIFSA-N. The full InChI is InChI=1S/C27H47N7O8/c1-14(2)10-17(31-26(41)23(16(5)6)32-19(35)11-28)27(42)34-9-7-8-18(34)24(39)29-12-20(36)33-22(15(3)4)25(40)30-13-21(37)38/h14-18,22-23H,7-13,28H2,1-6H3,(H,29,39)(H,30,40)(H,31,41)(H,32,35)(H,33,36)(H,37,38)/t17-,18-,22-,23-/m0/s1.
What are the key properties of 2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid?
2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid has a molecular weight of 597.71 g/mol, XLogP of -1.93, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid is sourced from PubChem (CID 175723949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).