(2S)-1-(2-aminoacetyl)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-piperidin-1-ylpentan-2-yl]pyrrolidine-2-carboxamide

C18H33N7O3 — CID 15060297

IUPAC(2S)-1-(2-aminoacetyl)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-piperidin-1-ylpentan-2-yl]pyrrolidine-2-carboxamide
SMILESNCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCCCC1
InChIInChI=1S/C18H33N7O3/c19-12-15(26)25-11-5-7-14(25)16(27)23-13(6-4-8-22-18(20)21)17(28)24-9-2-1-3-10-24/h13-14H,1-12,19H2,(H,23,27)(H4,20,21,22)/t13-,14-/m0/s1
InChIKeyHXDBWPPAOMLCGI-KBPBESRZSA-N
MW395.51 g/mol
LogP-1.51
Rot. Bonds8

About (2S)-1-(2-aminoacetyl)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-piperidin-1-ylpentan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-(2-aminoacetyl)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-piperidin-1-ylpentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 15060297) has the molecular formula C18H33N7O3 and a molecular weight of 395.51 g/mol. Its IUPAC name is (2S)-1-(2-aminoacetyl)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-piperidin-1-ylpentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2-aminoacetyl)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-piperidin-1-ylpentan-2-yl]pyrrolidine-2-carboxamide
PubChem CID15060297
Molecular FormulaC18H33N7O3
Molecular Weight395.51 g/mol
Exact Mass395.26
IUPAC Name(2S)-1-(2-aminoacetyl)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-piperidin-1-ylpentan-2-yl]pyrrolidine-2-carboxamide
SMILESNCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCCCC1
InChIInChI=1S/C18H33N7O3/c19-12-15(26)25-11-5-7-14(25)16(27)23-13(6-4-8-22-18(20)21)17(28)24-9-2-1-3-10-24/h13-14H,1-12,19H2,(H,23,27)(H4,20,21,22)/t13-,14-/m0/s1
InChIKeyHXDBWPPAOMLCGI-KBPBESRZSA-N
XLogP-1.51
TPSA160.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 5-1.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Verpacamide A
CID 449095
Ciraparantag
CID 71576543
Amino({3-[(3s,8as)-1,4-Dioxooctahydropyrrolo[1,2-A]pyrazin-3-Yl]propyl}amino)methaniminium
CID 5288107
N-(4-Amino-5-oxo-5-piperidin-1-yl-pentyl)-guanidine
CID 20198196
Dusquetide
CID 122177130
cyclo[Ala-Lys-Lys-Arg-D-Pro]
CID 9851234
(S)-1-(4-amino-5-oxo-5-(pyrrolidin-1-yl)pentyl)guanidine
CID 44560849
H-Arg-Arg-Arg-Arg-NH2
CID 137637952
Ac-Ala-Arg-Ala-NHiPr
CID 54765828
Ac-Ala-Arg-Ala-NHcHex
CID 54765991
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-(pentan-3-ylamino)propan-2-yl]pentanamide
CID 54765992
H-Gly-Pro-Arg-Pro-NH2
CID 10025377

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-aminoacetyl)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-piperidin-1-ylpentan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2-aminoacetyl)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-piperidin-1-ylpentan-2-yl]pyrrolidine-2-carboxamide (CID 15060297) is (2S)-1-(2-aminoacetyl)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-piperidin-1-ylpentan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2-aminoacetyl)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-piperidin-1-ylpentan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2-aminoacetyl)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-piperidin-1-ylpentan-2-yl]pyrrolidine-2-carboxamide is NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCCCC1.
What is the InChIKey of (2S)-1-(2-aminoacetyl)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-piperidin-1-ylpentan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is HXDBWPPAOMLCGI-KBPBESRZSA-N. The full InChI is InChI=1S/C18H33N7O3/c19-12-15(26)25-11-5-7-14(25)16(27)23-13(6-4-8-22-18(20)21)17(28)24-9-2-1-3-10-24/h13-14H,1-12,19H2,(H,23,27)(H4,20,21,22)/t13-,14-/m0/s1.
What are the key properties of (2S)-1-(2-aminoacetyl)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-piperidin-1-ylpentan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-(2-aminoacetyl)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-piperidin-1-ylpentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 395.51 g/mol, XLogP of -1.51, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-aminoacetyl)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-piperidin-1-ylpentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 15060297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).