(4S)-N-[(2S)-1-[(2S)-2-carbamoylpiperidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide

C18H25N7O5 — CID 3080377

IUPAC(4S)-N-[(2S)-1-[(2S)-2-carbamoylpiperidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide
SMILESCN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCCC[C@H]2C(N)=O)NC1=O
InChIInChI=1S/C18H25N7O5/c1-24-14(26)7-11(23-18(24)30)16(28)22-12(6-10-8-20-9-21-10)17(29)25-5-3-2-4-13(25)15(19)27/h8-9,11-13H,2-7H2,1H3,(H2,19,27)(H,20,21)(H,22,28)(H,23,30)/t11-,12-,13-/m0/s1
InChIKeyKSIPWARQLVLPAI-AVGNSLFASA-N
MW419.44 g/mol
LogP-1.76
Rot. Bonds6

About (4S)-N-[(2S)-1-[(2S)-2-carbamoylpiperidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide

(4S)-N-[(2S)-1-[(2S)-2-carbamoylpiperidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide (PubChem CID 3080377) has the molecular formula C18H25N7O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is (4S)-N-[(2S)-1-[(2S)-2-carbamoylpiperidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(2S)-1-[(2S)-2-carbamoylpiperidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide
PubChem CID3080377
Molecular FormulaC18H25N7O5
Molecular Weight419.44 g/mol
Exact Mass419.19
IUPAC Name(4S)-N-[(2S)-1-[(2S)-2-carbamoylpiperidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide
SMILESCN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCCC[C@H]2C(N)=O)NC1=O
InChIInChI=1S/C18H25N7O5/c1-24-14(26)7-11(23-18(24)30)16(28)22-12(6-10-8-20-9-21-10)17(29)25-5-3-2-4-13(25)15(19)27/h8-9,11-13H,2-7H2,1H3,(H2,19,27)(H,20,21)(H,22,28)(H,23,30)/t11-,12-,13-/m0/s1
InChIKeyKSIPWARQLVLPAI-AVGNSLFASA-N
XLogP-1.76
TPSA170.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 5-1.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (4S)-N-[(2S)-1-[(2S)-2-carbamoylpiperidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

Protirelin
CID 638678
Taltirelin
CID 114750
Cyclo(his-pro)
CID 449094
Prezatide copper
CID 71587328
Azetirelin
CID 65841
Histidyl-proline diketopiperazine
CID 65137
Montirelin
CID 6917793
Orotirelin
CID 68815
2-Piperidinecarboxamide, N-((1S)-2-((4S)-4-(aminocarbonyl)-3-thiazolidinyl)-1-(1H-imidazol-4-ylmethyl)-2-oxoethyl)-6-oxo-, (2S)-
CID 163122
5-Oxoprolylhistidylprolinamide
CID 32281
MeTRH
CID 5311291
2-Amino-3-(1H-imidazol-4-yl)-1-piperidin-1-yl-propan-1-one
CID 44328318

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(2S)-1-[(2S)-2-carbamoylpiperidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide?
The IUPAC name of (4S)-N-[(2S)-1-[(2S)-2-carbamoylpiperidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide (CID 3080377) is (4S)-N-[(2S)-1-[(2S)-2-carbamoylpiperidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide.
What is the SMILES notation for (4S)-N-[(2S)-1-[(2S)-2-carbamoylpiperidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide?
The canonical SMILES for (4S)-N-[(2S)-1-[(2S)-2-carbamoylpiperidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide is CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCCC[C@H]2C(N)=O)NC1=O.
What is the InChIKey of (4S)-N-[(2S)-1-[(2S)-2-carbamoylpiperidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide?
The InChIKey is KSIPWARQLVLPAI-AVGNSLFASA-N. The full InChI is InChI=1S/C18H25N7O5/c1-24-14(26)7-11(23-18(24)30)16(28)22-12(6-10-8-20-9-21-10)17(29)25-5-3-2-4-13(25)15(19)27/h8-9,11-13H,2-7H2,1H3,(H2,19,27)(H,20,21)(H,22,28)(H,23,30)/t11-,12-,13-/m0/s1.
What are the key properties of (4S)-N-[(2S)-1-[(2S)-2-carbamoylpiperidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide?
(4S)-N-[(2S)-1-[(2S)-2-carbamoylpiperidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide has a molecular weight of 419.44 g/mol, XLogP of -1.76, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(2S)-1-[(2S)-2-carbamoylpiperidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 3080377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).