(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]butanediamide

C21H34N8O8 — CID 71405669

IUPAC(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]butanediamide
SMILESCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(N)=O
InChIInChI=1S/C21H34N8O8/c1-9(17(24)33)26-19(35)12(7-15(22)31)27-20(36)14-5-4-6-29(14)21(37)13(8-16(23)32)28-18(34)10(2)25-11(3)30/h9-10,12-14H,4-8H2,1-3H3,(H2,22,31)(H2,23,32)(H2,24,33)(H,25,30)(H,26,35)(H,27,36)(H,28,34)/t9-,10-,12-,13-,14-/m0/s1
InChIKeyBTBOXXLRFFODBL-SIQYZQNWSA-N
MW526.55 g/mol
LogP-4.79
Rot. Bonds13

About (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]butanediamide

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]butanediamide (PubChem CID 71405669) has the molecular formula C21H34N8O8 and a molecular weight of 526.55 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]butanediamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]butanediamide
PubChem CID71405669
Molecular FormulaC21H34N8O8
Molecular Weight526.55 g/mol
Exact Mass526.25
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]butanediamide
SMILESCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(N)=O
InChIInChI=1S/C21H34N8O8/c1-9(17(24)33)26-19(35)12(7-15(22)31)27-20(36)14-5-4-6-29(14)21(37)13(8-16(23)32)28-18(34)10(2)25-11(3)30/h9-10,12-14H,4-8H2,1-3H3,(H2,22,31)(H2,23,32)(H2,24,33)(H,25,30)(H,26,35)(H,27,36)(H,28,34)/t9-,10-,12-,13-,14-/m0/s1
InChIKeyBTBOXXLRFFODBL-SIQYZQNWSA-N
XLogP-4.79
TPSA265.98 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.55
LogP ≤ 5-4.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]butanediamide?
The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]butanediamide (CID 71405669) is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]butanediamide.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]butanediamide?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]butanediamide is CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]butanediamide?
The InChIKey is BTBOXXLRFFODBL-SIQYZQNWSA-N. The full InChI is InChI=1S/C21H34N8O8/c1-9(17(24)33)26-19(35)12(7-15(22)31)27-20(36)14-5-4-6-29(14)21(37)13(8-16(23)32)28-18(34)10(2)25-11(3)30/h9-10,12-14H,4-8H2,1-3H3,(H2,22,31)(H2,23,32)(H2,24,33)(H,25,30)(H,26,35)(H,27,36)(H,28,34)/t9-,10-,12-,13-,14-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]butanediamide?
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]butanediamide has a molecular weight of 526.55 g/mol, XLogP of -4.79, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]butanediamide is sourced from PubChem (CID 71405669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).