acetylene;2-[(2S)-2-[3-(diaminomethylideneamino)propyl]-3,7,9-trioxo-1,4-diazonan-6-yl]acetamide

C15H24N6O4 — CID 159980430

IUPACacetylene;2-[(2S)-2-[3-(diaminomethylideneamino)propyl]-3,7,9-trioxo-1,4-diazonan-6-yl]acetamide
SMILESC#C.NC(=O)CC1CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CC1=O
InChIInChI=1S/C13H22N6O4.C2H2/c14-10(21)4-7-6-18-12(23)8(2-1-3-17-13(15)16)19-11(22)5-9(7)20;1-2/h7-8H,1-6H2,(H2,14,21)(H,18,23)(H,19,22)(H4,15,16,17);1-2H/t7?,8-;/m0./s1
InChIKeyOFRRAXNEVNXCLT-MTICXXPYSA-N
MW352.40 g/mol
LogP-2.65
Rot. Bonds6

About acetylene;2-[(2S)-2-[3-(diaminomethylideneamino)propyl]-3,7,9-trioxo-1,4-diazonan-6-yl]acetamide

acetylene;2-[(2S)-2-[3-(diaminomethylideneamino)propyl]-3,7,9-trioxo-1,4-diazonan-6-yl]acetamide (PubChem CID 159980430) has the molecular formula C15H24N6O4 and a molecular weight of 352.40 g/mol. Its IUPAC name is acetylene;2-[(2S)-2-[3-(diaminomethylideneamino)propyl]-3,7,9-trioxo-1,4-diazonan-6-yl]acetamide.

Molecular Properties

Compound Nameacetylene;2-[(2S)-2-[3-(diaminomethylideneamino)propyl]-3,7,9-trioxo-1,4-diazonan-6-yl]acetamide
PubChem CID159980430
Molecular FormulaC15H24N6O4
Molecular Weight352.40 g/mol
Exact Mass352.19
IUPAC Nameacetylene;2-[(2S)-2-[3-(diaminomethylideneamino)propyl]-3,7,9-trioxo-1,4-diazonan-6-yl]acetamide
SMILESC#C.NC(=O)CC1CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CC1=O
InChIInChI=1S/C13H22N6O4.C2H2/c14-10(21)4-7-6-18-12(23)8(2-1-3-17-13(15)16)19-11(22)5-9(7)20;1-2/h7-8H,1-6H2,(H2,14,21)(H,18,23)(H,19,22)(H4,15,16,17);1-2H/t7?,8-;/m0./s1
InChIKeyOFRRAXNEVNXCLT-MTICXXPYSA-N
XLogP-2.65
TPSA182.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 5-2.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2S,9R)-9-[3-(diaminomethylideneamino)propyl]-3,8,11,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]acetic acid
CID 24786639
2-[(2S,8S,11R,14R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11,14-bis(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide
CID 10392324
2-[(2R,5S,9S)-5-benzyl-9-[3-(diaminomethylideneamino)propyl]-3,8,11,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]acetic acid
CID 44628053
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,8S,12R,14S,15E,17S,19R)-8-[3-(diaminomethylideneamino)propyl]-12,14,17,19-tetramethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-en-2-yl]acetic acid
CID 10929817
2-[(2S,8S,17R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18-hexaoxo-11-phenyl-17-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
CID 71765789
2-[3-[3,6-dioxo-5-(2-oxopropyl)piperazin-2-yl]propyl]guanidine
CID 10038719
3-[(2R,5S,8R)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propanamide
CID 10874810
2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-1,3,6,9-tetrazacycloundec-5-yl]acetic acid;ethane
CID 144515278
(5S,14R,17S)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,19-hexaoxo-14-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclononadecane-17-carboxylic acid
CID 71767680
(2S,5S)-5-[3-(diaminomethylideneamino)propyl]-6-oxopiperazine-2-carboxylic acid
CID 24897325
2-[(2S,8S,11R,14S,17S,23R,26S,29R,32S,38S,41R,44R)-8,38-bis[3-(diaminomethylideneamino)propyl]-17-(hydroxymethyl)-26,32-dimethyl-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecaoxo-14-propan-2-yl-11,23,29,41,44-pentakis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43-pentadecazacyclopentatetracont-2-yl]acetamide
CID 122371954

Frequently Asked Questions

What is the IUPAC name of acetylene;2-[(2S)-2-[3-(diaminomethylideneamino)propyl]-3,7,9-trioxo-1,4-diazonan-6-yl]acetamide?
The IUPAC name of acetylene;2-[(2S)-2-[3-(diaminomethylideneamino)propyl]-3,7,9-trioxo-1,4-diazonan-6-yl]acetamide (CID 159980430) is acetylene;2-[(2S)-2-[3-(diaminomethylideneamino)propyl]-3,7,9-trioxo-1,4-diazonan-6-yl]acetamide.
What is the SMILES notation for acetylene;2-[(2S)-2-[3-(diaminomethylideneamino)propyl]-3,7,9-trioxo-1,4-diazonan-6-yl]acetamide?
The canonical SMILES for acetylene;2-[(2S)-2-[3-(diaminomethylideneamino)propyl]-3,7,9-trioxo-1,4-diazonan-6-yl]acetamide is C#C.NC(=O)CC1CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CC1=O.
What is the InChIKey of acetylene;2-[(2S)-2-[3-(diaminomethylideneamino)propyl]-3,7,9-trioxo-1,4-diazonan-6-yl]acetamide?
The InChIKey is OFRRAXNEVNXCLT-MTICXXPYSA-N. The full InChI is InChI=1S/C13H22N6O4.C2H2/c14-10(21)4-7-6-18-12(23)8(2-1-3-17-13(15)16)19-11(22)5-9(7)20;1-2/h7-8H,1-6H2,(H2,14,21)(H,18,23)(H,19,22)(H4,15,16,17);1-2H/t7?,8-;/m0./s1.
What are the key properties of acetylene;2-[(2S)-2-[3-(diaminomethylideneamino)propyl]-3,7,9-trioxo-1,4-diazonan-6-yl]acetamide?
acetylene;2-[(2S)-2-[3-(diaminomethylideneamino)propyl]-3,7,9-trioxo-1,4-diazonan-6-yl]acetamide has a molecular weight of 352.40 g/mol, XLogP of -2.65, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-[(2S)-2-[3-(diaminomethylideneamino)propyl]-3,7,9-trioxo-1,4-diazonan-6-yl]acetamide is sourced from PubChem (CID 159980430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).