acetylene;(3S)-3-[[3-[(1S)-1-amino-2-carboxyethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-(carboxymethylamino)-4-oxobutanoic acid;4-methylphenol;2-propylguanidine

C26H39N9O10 — CID 145150874

IUPACacetylene;(3S)-3-[[3-[(1S)-1-amino-2-carboxyethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-(carboxymethylamino)-4-oxobutanoic acid;4-methylphenol;2-propylguanidine
SMILESC#C.CCCN=C(N)N.Cc1ccc(O)cc1.N[C@@H](CC(=O)O)c1noc(CNC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O)n1
InChIInChI=1S/C13H18N6O9.C7H8O.C4H11N3.C2H2/c14-5(1-8(20)21)11-18-7(28-19-11)3-16-13(27)17-6(2-9(22)23)12(26)15-4-10(24)25;1-6-2-4-7(8)5-3-6;1-2-3-7-4(5)6;1-2/h5-6H,1-4,14H2,(H,15,26)(H,20,21)(H,22,23)(H,24,25)(H2,16,17,27);2-5,8H,1H3;2-3H2,1H3,(H4,5,6,7);1-2H/t5-,6-;;;/m0.../s1
InChIKeyQXOHAZRSNSQZMI-VDBFCSKJSA-N
MW637.65 g/mol
LogP-0.99
Rot. Bonds13

About acetylene;(3S)-3-[[3-[(1S)-1-amino-2-carboxyethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-(carboxymethylamino)-4-oxobutanoic acid;4-methylphenol;2-propylguanidine

acetylene;(3S)-3-[[3-[(1S)-1-amino-2-carboxyethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-(carboxymethylamino)-4-oxobutanoic acid;4-methylphenol;2-propylguanidine (PubChem CID 145150874) has the molecular formula C26H39N9O10 and a molecular weight of 637.65 g/mol. Its IUPAC name is acetylene;(3S)-3-[[3-[(1S)-1-amino-2-carboxyethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-(carboxymethylamino)-4-oxobutanoic acid;4-methylphenol;2-propylguanidine.

Molecular Properties

Compound Nameacetylene;(3S)-3-[[3-[(1S)-1-amino-2-carboxyethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-(carboxymethylamino)-4-oxobutanoic acid;4-methylphenol;2-propylguanidine
PubChem CID145150874
Molecular FormulaC26H39N9O10
Molecular Weight637.65 g/mol
Exact Mass637.28
IUPAC Nameacetylene;(3S)-3-[[3-[(1S)-1-amino-2-carboxyethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-(carboxymethylamino)-4-oxobutanoic acid;4-methylphenol;2-propylguanidine
SMILESC#C.CCCN=C(N)N.Cc1ccc(O)cc1.N[C@@H](CC(=O)O)c1noc(CNC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O)n1
InChIInChI=1S/C13H18N6O9.C7H8O.C4H11N3.C2H2/c14-5(1-8(20)21)11-18-7(28-19-11)3-16-13(27)17-6(2-9(22)23)12(26)15-4-10(24)25;1-6-2-4-7(8)5-3-6;1-2-3-7-4(5)6;1-2/h5-6H,1-4,14H2,(H,15,26)(H,20,21)(H,22,23)(H,24,25)(H2,16,17,27);2-5,8H,1H3;2-3H2,1H3,(H4,5,6,7);1-2H/t5-,6-;;;/m0.../s1
InChIKeyQXOHAZRSNSQZMI-VDBFCSKJSA-N
XLogP-0.99
TPSA331.70 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500637.65
LogP ≤ 5-0.99
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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-[[3-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-(diaminomethylideneamino)pentanoic acid;4-methylphenol
CID 145150677
acetylene;2-[[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]acetic acid;ethanol;propan-2-one
CID 144802799
(4S)-5-amino-4-[[3-[(1S)-1-amino-2-phenylethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid
CID 134343614
[(2S)-4-carboxy-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoyl]oxidanium
CID 148636020
(2S)-5-amino-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid
CID 139322057
2-[[2-[[3-[(1S)-3-acetamido-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 134343741
(4S)-4-amino-4-[5-[(3-hydroxybutan-2-ylcarbamoylamino)methyl]-1,2,4-oxadiazol-3-yl]butanoic acid
CID 166862719
(2S)-2-[[3-[(1S)-3-acetyloxy-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-hydroxybutanoic acid
CID 166862825
2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]acetic acid;(2R)-2-amino-3-(4-hydroxyphenyl)propanamide
CID 87934281
3-amino-4-[[1-[[1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18253715
2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanamide
CID 134423855
2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 123498855

Frequently Asked Questions

What is the IUPAC name of acetylene;(3S)-3-[[3-[(1S)-1-amino-2-carboxyethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-(carboxymethylamino)-4-oxobutanoic acid;4-methylphenol;2-propylguanidine?
The IUPAC name of acetylene;(3S)-3-[[3-[(1S)-1-amino-2-carboxyethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-(carboxymethylamino)-4-oxobutanoic acid;4-methylphenol;2-propylguanidine (CID 145150874) is acetylene;(3S)-3-[[3-[(1S)-1-amino-2-carboxyethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-(carboxymethylamino)-4-oxobutanoic acid;4-methylphenol;2-propylguanidine.
What is the SMILES notation for acetylene;(3S)-3-[[3-[(1S)-1-amino-2-carboxyethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-(carboxymethylamino)-4-oxobutanoic acid;4-methylphenol;2-propylguanidine?
The canonical SMILES for acetylene;(3S)-3-[[3-[(1S)-1-amino-2-carboxyethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-(carboxymethylamino)-4-oxobutanoic acid;4-methylphenol;2-propylguanidine is C#C.CCCN=C(N)N.Cc1ccc(O)cc1.N[C@@H](CC(=O)O)c1noc(CNC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O)n1.
What is the InChIKey of acetylene;(3S)-3-[[3-[(1S)-1-amino-2-carboxyethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-(carboxymethylamino)-4-oxobutanoic acid;4-methylphenol;2-propylguanidine?
The InChIKey is QXOHAZRSNSQZMI-VDBFCSKJSA-N. The full InChI is InChI=1S/C13H18N6O9.C7H8O.C4H11N3.C2H2/c14-5(1-8(20)21)11-18-7(28-19-11)3-16-13(27)17-6(2-9(22)23)12(26)15-4-10(24)25;1-6-2-4-7(8)5-3-6;1-2-3-7-4(5)6;1-2/h5-6H,1-4,14H2,(H,15,26)(H,20,21)(H,22,23)(H,24,25)(H2,16,17,27);2-5,8H,1H3;2-3H2,1H3,(H4,5,6,7);1-2H/t5-,6-;;;/m0.../s1.
What are the key properties of acetylene;(3S)-3-[[3-[(1S)-1-amino-2-carboxyethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-(carboxymethylamino)-4-oxobutanoic acid;4-methylphenol;2-propylguanidine?
acetylene;(3S)-3-[[3-[(1S)-1-amino-2-carboxyethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-(carboxymethylamino)-4-oxobutanoic acid;4-methylphenol;2-propylguanidine has a molecular weight of 637.65 g/mol, XLogP of -0.99, 13 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(3S)-3-[[3-[(1S)-1-amino-2-carboxyethyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-(carboxymethylamino)-4-oxobutanoic acid;4-methylphenol;2-propylguanidine is sourced from PubChem (CID 145150874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).