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

C20H35N5O6 — CID 101387541

IUPAC2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetic acid
SMILESCC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)C(=O)NCC(=O)O
InChIInChI=1S/C20H35N5O6/c1-5-12(4)17(19(30)23-10-15(27)28)24-14(26)9-22-18(29)13-7-6-8-25(13)20(31)16(21)11(2)3/h11-13,16-17H,5-10,21H2,1-4H3,(H,22,29)(H,23,30)(H,24,26)(H,27,28)/t12-,13-,16-,17-/m0/s1
InChIKeyMQYPZZJFOIKCCF-PYTWLRIVSA-N
MW441.53 g/mol
LogP-1.19
Rot. Bonds11

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

2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetic acid (PubChem CID 101387541) has the molecular formula C20H35N5O6 and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetic acid
PubChem CID101387541
Molecular FormulaC20H35N5O6
Molecular Weight441.53 g/mol
Exact Mass441.26
IUPAC Name2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetic acid
SMILESCC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)C(=O)NCC(=O)O
InChIInChI=1S/C20H35N5O6/c1-5-12(4)17(19(30)23-10-15(27)28)24-14(26)9-22-18(29)13-7-6-8-25(13)20(31)16(21)11(2)3/h11-13,16-17H,5-10,21H2,1-4H3,(H,22,29)(H,23,30)(H,24,26)(H,27,28)/t12-,13-,16-,17-/m0/s1
InChIKeyMQYPZZJFOIKCCF-PYTWLRIVSA-N
XLogP-1.19
TPSA170.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 5-1.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 23277019
2-[[(2S)-4-amino-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 175723770
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
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-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 18742888
2-[[2-[2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylbutanoyl]amino]acetic acid
CID 23290700
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid
CID 18297138
2-[[2-[[2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 19867878
(3S)-3-amino-4-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 10183751
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)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 175958805
2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
CID 175723686

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetic acid (CID 101387541) is 2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetic acid is CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetic acid?
The InChIKey is MQYPZZJFOIKCCF-PYTWLRIVSA-N. The full InChI is InChI=1S/C20H35N5O6/c1-5-12(4)17(19(30)23-10-15(27)28)24-14(26)9-22-18(29)13-7-6-8-25(13)20(31)16(21)11(2)3/h11-13,16-17H,5-10,21H2,1-4H3,(H,22,29)(H,23,30)(H,24,26)(H,27,28)/t12-,13-,16-,17-/m0/s1.
What are the key properties of 2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetic acid?
2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetic acid has a molecular weight of 441.53 g/mol, XLogP of -1.19, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetic acid is sourced from PubChem (CID 101387541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).