(2S)-1-(2-aminoacetyl)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C20H33N7O6 — CID 44563942

IUPAC(2S)-1-(2-aminoacetyl)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
InChIInChI=1S/C20H33N7O6/c1-11(24-19(32)14-6-3-7-26(14)16(29)9-21)17(30)25-12(2)20(33)27-8-4-5-13(27)18(31)23-10-15(22)28/h11-14H,3-10,21H2,1-2H3,(H2,22,28)(H,23,31)(H,24,32)(H,25,30)/t11-,12-,13-,14-/m0/s1
InChIKeyBMLGREDOAYSQKV-XUXIUFHCSA-N
MW467.53 g/mol
LogP-3.46
Rot. Bonds9

About (2S)-1-(2-aminoacetyl)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-(2-aminoacetyl)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 44563942) has the molecular formula C20H33N7O6 and a molecular weight of 467.53 g/mol. Its IUPAC name is (2S)-1-(2-aminoacetyl)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2-aminoacetyl)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID44563942
Molecular FormulaC20H33N7O6
Molecular Weight467.53 g/mol
Exact Mass467.25
IUPAC Name(2S)-1-(2-aminoacetyl)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
InChIInChI=1S/C20H33N7O6/c1-11(24-19(32)14-6-3-7-26(14)16(29)9-21)17(30)25-12(2)20(33)27-8-4-5-13(27)18(31)23-10-15(22)28/h11-14H,3-10,21H2,1-2H3,(H2,22,28)(H,23,31)(H,24,32)(H,25,30)/t11-,12-,13-,14-/m0/s1
InChIKeyBMLGREDOAYSQKV-XUXIUFHCSA-N
XLogP-3.46
TPSA197.03 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 5-3.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S)-1-(2-aminoacetyl)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-aminoacetyl)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2-aminoacetyl)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 44563942) is (2S)-1-(2-aminoacetyl)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2-aminoacetyl)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2-aminoacetyl)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O.
What is the InChIKey of (2S)-1-(2-aminoacetyl)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is BMLGREDOAYSQKV-XUXIUFHCSA-N. The full InChI is InChI=1S/C20H33N7O6/c1-11(24-19(32)14-6-3-7-26(14)16(29)9-21)17(30)25-12(2)20(33)27-8-4-5-13(27)18(31)23-10-15(22)28/h11-14H,3-10,21H2,1-2H3,(H2,22,28)(H,23,31)(H,24,32)(H,25,30)/t11-,12-,13-,14-/m0/s1.
What are the key properties of (2S)-1-(2-aminoacetyl)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-(2-aminoacetyl)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 467.53 g/mol, XLogP of -3.46, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-aminoacetyl)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 44563942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).