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

C19H33N5O6 — CID 6452594

IUPAC2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid
SMILESCC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C
InChIInChI=1S/C19H33N5O6/c1-10(2)15(20)19(30)24-7-5-6-12(24)17(28)21-8-13(25)23-16(11(3)4)18(29)22-9-14(26)27/h10-12,15-16H,5-9,20H2,1-4H3,(H,21,28)(H,22,29)(H,23,25)(H,26,27)/t12-,15-,16-/m0/s1
InChIKeyLFTRJWKKLPVMNE-RCBQFDQVSA-N
MW427.50 g/mol
LogP-1.58
Rot. Bonds10

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

2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid (PubChem CID 6452594) has the molecular formula C19H33N5O6 and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid
PubChem CID6452594
Molecular FormulaC19H33N5O6
Molecular Weight427.50 g/mol
Exact Mass427.24
IUPAC Name2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid
SMILESCC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C
InChIInChI=1S/C19H33N5O6/c1-10(2)15(20)19(30)24-7-5-6-12(24)17(28)21-8-13(25)23-16(11(3)4)18(29)22-9-14(26)27/h10-12,15-16H,5-9,20H2,1-4H3,(H,21,28)(H,22,29)(H,23,25)(H,26,27)/t12-,15-,16-/m0/s1
InChIKeyLFTRJWKKLPVMNE-RCBQFDQVSA-N
XLogP-1.58
TPSA170.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 5-1.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid (CID 6452594) is 2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]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-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid is CC(C)[C@H](N)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-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid?
The InChIKey is LFTRJWKKLPVMNE-RCBQFDQVSA-N. The full InChI is InChI=1S/C19H33N5O6/c1-10(2)15(20)19(30)24-7-5-6-12(24)17(28)21-8-13(25)23-16(11(3)4)18(29)22-9-14(26)27/h10-12,15-16H,5-9,20H2,1-4H3,(H,21,28)(H,22,29)(H,23,25)(H,26,27)/t12-,15-,16-/m0/s1.
What are the key properties of 2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid?
2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid has a molecular weight of 427.50 g/mol, XLogP of -1.58, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid is sourced from PubChem (CID 6452594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).