(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C21H35N7O6 — CID 44563796

IUPAC(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C21H35N7O6/c1-11(24-16(29)10-22)18(31)25-12(2)19(32)26-13(3)20(33)28-9-5-7-15(28)21(34)27-8-4-6-14(27)17(23)30/h11-15H,4-10,22H2,1-3H3,(H2,23,30)(H,24,29)(H,25,31)(H,26,32)/t11-,12-,13-,14-,15-/m0/s1
InChIKeyJOJKNBPFPVBJJA-YTFOTSKYSA-N
MW481.55 g/mol
LogP-3.07
Rot. Bonds9

About (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 44563796) has the molecular formula C21H35N7O6 and a molecular weight of 481.55 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID44563796
Molecular FormulaC21H35N7O6
Molecular Weight481.55 g/mol
Exact Mass481.26
IUPAC Name(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C21H35N7O6/c1-11(24-16(29)10-22)18(31)25-12(2)19(32)26-13(3)20(33)28-9-5-7-15(28)21(34)27-8-4-6-14(27)17(23)30/h11-15H,4-10,22H2,1-3H3,(H2,23,30)(H,24,29)(H,25,31)(H,26,32)/t11-,12-,13-,14-,15-/m0/s1
InChIKeyJOJKNBPFPVBJJA-YTFOTSKYSA-N
XLogP-3.07
TPSA197.03 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 5-3.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 44563796) is (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is C[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O.
What is the InChIKey of (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is JOJKNBPFPVBJJA-YTFOTSKYSA-N. The full InChI is InChI=1S/C21H35N7O6/c1-11(24-16(29)10-22)18(31)25-12(2)19(32)26-13(3)20(33)28-9-5-7-15(28)21(34)27-8-4-6-14(27)17(23)30/h11-15H,4-10,22H2,1-3H3,(H2,23,30)(H,24,29)(H,25,31)(H,26,32)/t11-,12-,13-,14-,15-/m0/s1.
What are the key properties of (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 481.55 g/mol, XLogP of -3.07, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 44563796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).