2-[(7S)-2-[3-(diaminomethylideneamino)propyl]-3,6,9-trioxospiro[4,7,8,9a-tetrahydropyrazino[1,2-a]pyrazine-1,1'-cyclopropane]-7-yl]acetic acid

C15H22N6O5 — CID 25135544

IUPAC2-[(7S)-2-[3-(diaminomethylideneamino)propyl]-3,6,9-trioxospiro[4,7,8,9a-tetrahydropyrazino[1,2-a]pyrazine-1,1'-cyclopropane]-7-yl]acetic acid
SMILESNC(N)=NCCCN1C(=O)CN2C(=O)[C@H](CC(=O)O)NC(=O)C2C12CC2
InChIInChI=1S/C15H22N6O5/c16-14(17)18-4-1-5-21-9(22)7-20-11(15(21)2-3-15)12(25)19-8(13(20)26)6-10(23)24/h8,11H,1-7H2,(H,19,25)(H,23,24)(H4,16,17,18)/t8-,11?/m0/s1
InChIKeyWYWKONAPYBHWSB-YMNIQAILSA-N
MW366.38 g/mol
LogP-2.81
Rot. Bonds6

About 2-[(7S)-2-[3-(diaminomethylideneamino)propyl]-3,6,9-trioxospiro[4,7,8,9a-tetrahydropyrazino[1,2-a]pyrazine-1,1'-cyclopropane]-7-yl]acetic acid

2-[(7S)-2-[3-(diaminomethylideneamino)propyl]-3,6,9-trioxospiro[4,7,8,9a-tetrahydropyrazino[1,2-a]pyrazine-1,1'-cyclopropane]-7-yl]acetic acid (PubChem CID 25135544) has the molecular formula C15H22N6O5 and a molecular weight of 366.38 g/mol. Its IUPAC name is 2-[(7S)-2-[3-(diaminomethylideneamino)propyl]-3,6,9-trioxospiro[4,7,8,9a-tetrahydropyrazino[1,2-a]pyrazine-1,1'-cyclopropane]-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(7S)-2-[3-(diaminomethylideneamino)propyl]-3,6,9-trioxospiro[4,7,8,9a-tetrahydropyrazino[1,2-a]pyrazine-1,1'-cyclopropane]-7-yl]acetic acid
PubChem CID25135544
Molecular FormulaC15H22N6O5
Molecular Weight366.38 g/mol
Exact Mass366.17
IUPAC Name2-[(7S)-2-[3-(diaminomethylideneamino)propyl]-3,6,9-trioxospiro[4,7,8,9a-tetrahydropyrazino[1,2-a]pyrazine-1,1'-cyclopropane]-7-yl]acetic acid
SMILESNC(N)=NCCCN1C(=O)CN2C(=O)[C@H](CC(=O)O)NC(=O)C2C12CC2
InChIInChI=1S/C15H22N6O5/c16-14(17)18-4-1-5-21-9(22)7-20-11(15(21)2-3-15)12(25)19-8(13(20)26)6-10(23)24/h8,11H,1-7H2,(H,19,25)(H,23,24)(H4,16,17,18)/t8-,11?/m0/s1
InChIKeyWYWKONAPYBHWSB-YMNIQAILSA-N
XLogP-2.81
TPSA171.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 5-2.81
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

2-[(2S,5S,8S)-5-(4-aminobutyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]acetic acid
CID 11178569
2-[(2S,9R)-9-[3-(diaminomethylideneamino)propyl]-3,8,11,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]acetic acid
CID 24786639
2-[(5S,8R,14R)-5,8-bis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16,19,20-octazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid
CID 25136802
2-[(5S,8R,14R)-5-(carboxymethyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16,19,20-octazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid
CID 25136799
2-[(5S,8R,14R)-5-(4-aminobutyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16,19,20-octazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid
CID 25136801
2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-1,3,6,9-tetrazacycloundec-5-yl]acetic acid;ethane
CID 144515278
2-[3-[3,6-dioxo-5-(2-oxopropyl)piperazin-2-yl]propyl]guanidine
CID 10038719
2-[(3S)-7-amino-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]acetic acid
CID 143060846
2-[(3S,6S,12S,18S)-3-benzyl-12-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-6-yl]acetic acid
CID 134826470
2-[12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-6-yl]acetic acid
CID 73108426
2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-4-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 10603456
2-[(2R,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 172635997

Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-2-[3-(diaminomethylideneamino)propyl]-3,6,9-trioxospiro[4,7,8,9a-tetrahydropyrazino[1,2-a]pyrazine-1,1'-cyclopropane]-7-yl]acetic acid?
The IUPAC name of 2-[(7S)-2-[3-(diaminomethylideneamino)propyl]-3,6,9-trioxospiro[4,7,8,9a-tetrahydropyrazino[1,2-a]pyrazine-1,1'-cyclopropane]-7-yl]acetic acid (CID 25135544) is 2-[(7S)-2-[3-(diaminomethylideneamino)propyl]-3,6,9-trioxospiro[4,7,8,9a-tetrahydropyrazino[1,2-a]pyrazine-1,1'-cyclopropane]-7-yl]acetic acid.
What is the SMILES notation for 2-[(7S)-2-[3-(diaminomethylideneamino)propyl]-3,6,9-trioxospiro[4,7,8,9a-tetrahydropyrazino[1,2-a]pyrazine-1,1'-cyclopropane]-7-yl]acetic acid?
The canonical SMILES for 2-[(7S)-2-[3-(diaminomethylideneamino)propyl]-3,6,9-trioxospiro[4,7,8,9a-tetrahydropyrazino[1,2-a]pyrazine-1,1'-cyclopropane]-7-yl]acetic acid is NC(N)=NCCCN1C(=O)CN2C(=O)[C@H](CC(=O)O)NC(=O)C2C12CC2.
What is the InChIKey of 2-[(7S)-2-[3-(diaminomethylideneamino)propyl]-3,6,9-trioxospiro[4,7,8,9a-tetrahydropyrazino[1,2-a]pyrazine-1,1'-cyclopropane]-7-yl]acetic acid?
The InChIKey is WYWKONAPYBHWSB-YMNIQAILSA-N. The full InChI is InChI=1S/C15H22N6O5/c16-14(17)18-4-1-5-21-9(22)7-20-11(15(21)2-3-15)12(25)19-8(13(20)26)6-10(23)24/h8,11H,1-7H2,(H,19,25)(H,23,24)(H4,16,17,18)/t8-,11?/m0/s1.
What are the key properties of 2-[(7S)-2-[3-(diaminomethylideneamino)propyl]-3,6,9-trioxospiro[4,7,8,9a-tetrahydropyrazino[1,2-a]pyrazine-1,1'-cyclopropane]-7-yl]acetic acid?
2-[(7S)-2-[3-(diaminomethylideneamino)propyl]-3,6,9-trioxospiro[4,7,8,9a-tetrahydropyrazino[1,2-a]pyrazine-1,1'-cyclopropane]-7-yl]acetic acid has a molecular weight of 366.38 g/mol, XLogP of -2.81, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S)-2-[3-(diaminomethylideneamino)propyl]-3,6,9-trioxospiro[4,7,8,9a-tetrahydropyrazino[1,2-a]pyrazine-1,1'-cyclopropane]-7-yl]acetic acid is sourced from PubChem (CID 25135544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).