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

C27H45N7O8 — CID 10416081

IUPAC2-[[(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
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1)C(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O
InChIInChI=1S/C27H45N7O8/c1-15(2)11-18(27(42)34-10-6-8-19(34)25(40)31-14-22(37)38)32-26(41)23(16(3)4)33-21(36)13-29-20(35)12-30-24(39)17-7-5-9-28-17/h15-19,23,28H,5-14H2,1-4H3,(H,29,35)(H,30,39)(H,31,40)(H,32,41)(H,33,36)(H,37,38)/t17-,18-,19-,23-/m0/s1
InChIKeyLLFJJALNJRJROY-KGYLXKDPSA-N
MW595.70 g/mol
LogP-2.17
Rot. Bonds15

About 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

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 (PubChem CID 10416081) has the molecular formula C27H45N7O8 and a molecular weight of 595.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID10416081
Molecular FormulaC27H45N7O8
Molecular Weight595.70 g/mol
Exact Mass595.33
IUPAC Name2-[[(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
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1)C(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O
InChIInChI=1S/C27H45N7O8/c1-15(2)11-18(27(42)34-10-6-8-19(34)25(40)31-14-22(37)38)32-26(41)23(16(3)4)33-21(36)13-29-20(35)12-30-24(39)17-7-5-9-28-17/h15-19,23,28H,5-14H2,1-4H3,(H,29,35)(H,30,39)(H,31,40)(H,32,41)(H,33,36)(H,37,38)/t17-,18-,19-,23-/m0/s1
InChIKeyLLFJJALNJRJROY-KGYLXKDPSA-N
XLogP-2.17
TPSA215.14 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.70
LogP ≤ 5-2.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 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 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-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 175723949
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
(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-[[(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
(4S)-5-[[2-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxo-4-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 10210421
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
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
(2S)-2-[[(2S)-3-methyl-2-[[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]butanoyl]amino]propanoic acid
CID 25126477
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 175871480
2-[[1-[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18306551
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 101096464

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1)C(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O.
What is the InChIKey of 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?
The InChIKey is LLFJJALNJRJROY-KGYLXKDPSA-N. The full InChI is InChI=1S/C27H45N7O8/c1-15(2)11-18(27(42)34-10-6-8-19(34)25(40)31-14-22(37)38)32-26(41)23(16(3)4)33-21(36)13-29-20(35)12-30-24(39)17-7-5-9-28-17/h15-19,23,28H,5-14H2,1-4H3,(H,29,35)(H,30,39)(H,31,40)(H,32,41)(H,33,36)(H,37,38)/t17-,18-,19-,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 595.70 g/mol, XLogP of -2.17, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10416081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).