(2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2,6-diamino-7-methyloctanoyl]pyrrolidine-2-carboxamide

C17H33N5O3 — CID 140529274

IUPAC(2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2,6-diamino-7-methyloctanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)C(N)CCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIInChI=1S/C17H33N5O3/c1-10(2)12(18)6-4-7-13(19)17(25)22-9-5-8-14(22)16(24)21-11(3)15(20)23/h10-14H,4-9,18-19H2,1-3H3,(H2,20,23)(H,21,24)/t11-,12?,13+,14+/m1/s1
InChIKeySCWLXLKLAZYEPU-KRCVMZOZSA-N
MW355.48 g/mol
LogP-0.55
Rot. Bonds9

About (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2,6-diamino-7-methyloctanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2,6-diamino-7-methyloctanoyl]pyrrolidine-2-carboxamide (PubChem CID 140529274) has the molecular formula C17H33N5O3 and a molecular weight of 355.48 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2,6-diamino-7-methyloctanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2,6-diamino-7-methyloctanoyl]pyrrolidine-2-carboxamide
PubChem CID140529274
Molecular FormulaC17H33N5O3
Molecular Weight355.48 g/mol
Exact Mass355.26
IUPAC Name(2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2,6-diamino-7-methyloctanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)C(N)CCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIInChI=1S/C17H33N5O3/c1-10(2)12(18)6-4-7-13(19)17(25)22-9-5-8-14(22)16(24)21-11(3)15(20)23/h10-14H,4-9,18-19H2,1-3H3,(H2,20,23)(H,21,24)/t11-,12?,13+,14+/m1/s1
InChIKeySCWLXLKLAZYEPU-KRCVMZOZSA-N
XLogP-0.55
TPSA144.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 90472143
(2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 11724034
(2S)-2-[[(2R)-1-[(2R)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 129360038
2-[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]acetic acid
CID 18482361
2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 18246449
(2S)-2-[[(2R)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 118063861
2-[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]pentanedioic acid
CID 22698183
CID 20627181
CID 20627181
(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid
CID 71404026
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 15515688
2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18246468
1-(2-aminohexanoyl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 54870726

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2,6-diamino-7-methyloctanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2,6-diamino-7-methyloctanoyl]pyrrolidine-2-carboxamide (CID 140529274) is (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2,6-diamino-7-methyloctanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2,6-diamino-7-methyloctanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2,6-diamino-7-methyloctanoyl]pyrrolidine-2-carboxamide is CC(C)C(N)CCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O.
What is the InChIKey of (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2,6-diamino-7-methyloctanoyl]pyrrolidine-2-carboxamide?
The InChIKey is SCWLXLKLAZYEPU-KRCVMZOZSA-N. The full InChI is InChI=1S/C17H33N5O3/c1-10(2)12(18)6-4-7-13(19)17(25)22-9-5-8-14(22)16(24)21-11(3)15(20)23/h10-14H,4-9,18-19H2,1-3H3,(H2,20,23)(H,21,24)/t11-,12?,13+,14+/m1/s1.
What are the key properties of (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2,6-diamino-7-methyloctanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2,6-diamino-7-methyloctanoyl]pyrrolidine-2-carboxamide has a molecular weight of 355.48 g/mol, XLogP of -0.55, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2,6-diamino-7-methyloctanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 140529274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).