(3S)-3-[7-(diaminomethylideneamino)heptanoylamino]-4-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid

C21H31N5O6 — CID 70060552

IUPAC(3S)-3-[7-(diaminomethylideneamino)heptanoylamino]-4-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid
SMILESCOc1ccc(CC(=O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCCN=C(N)N)cc1
InChIInChI=1S/C21H31N5O6/c1-32-15-9-7-14(8-10-15)12-18(28)26-20(31)16(13-19(29)30)25-17(27)6-4-2-3-5-11-24-21(22)23/h7-10,16H,2-6,11-13H2,1H3,(H,25,27)(H,29,30)(H4,22,23,24)(H,26,28,31)/t16-/m0/s1
InChIKeyJZNMCXHLQQQBJH-INIZCTEOSA-N
MW449.51 g/mol
LogP0.06
Rot. Bonds14

About (3S)-3-[7-(diaminomethylideneamino)heptanoylamino]-4-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid

(3S)-3-[7-(diaminomethylideneamino)heptanoylamino]-4-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid (PubChem CID 70060552) has the molecular formula C21H31N5O6 and a molecular weight of 449.51 g/mol. Its IUPAC name is (3S)-3-[7-(diaminomethylideneamino)heptanoylamino]-4-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[7-(diaminomethylideneamino)heptanoylamino]-4-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid
PubChem CID70060552
Molecular FormulaC21H31N5O6
Molecular Weight449.51 g/mol
Exact Mass449.23
IUPAC Name(3S)-3-[7-(diaminomethylideneamino)heptanoylamino]-4-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid
SMILESCOc1ccc(CC(=O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCCN=C(N)N)cc1
InChIInChI=1S/C21H31N5O6/c1-32-15-9-7-14(8-10-15)12-18(28)26-20(31)16(13-19(29)30)25-17(27)6-4-2-3-5-11-24-21(22)23/h7-10,16H,2-6,11-13H2,1H3,(H,25,27)(H,29,30)(H4,22,23,24)(H,26,28,31)/t16-/m0/s1
InChIKeyJZNMCXHLQQQBJH-INIZCTEOSA-N
XLogP0.06
TPSA186.20 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 50.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

(2S)-2-[[(2S)-3-carboxy-2-[8-(diaminomethylideneamino)octanoylamino]propanoyl]amino]-3-methylbutanoic acid
CID 18653925
(3S)-4-benzamido-3-[[2-[5-(diaminomethylideneamino)pentanoylamino]acetyl]amino]-4-oxobutanoic acid
CID 70063041
(2R)-N-[2-(4-methoxyphenyl)ethyl]-2-(octanoylamino)butanediamide
CID 162387401
(2S)-2-[3-(4-methoxyphenyl)propanoylamino]butanedioic acid
CID 112732957
(2S)-2-[[(2S)-3-carboxy-2-[[2-[7-(diaminomethylideneamino)heptanoylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 15234527
4-[[1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 11632251
N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide
CID 166986016
8-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-8-oxooctanoic acid
CID 118550139
methyl (4S)-7-(diaminomethylideneamino)-4-[[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)propanoyl]amino]heptanoate
CID 139479730
2-amino-6-(diaminomethylideneamino)-N-[1-(4-methoxyphenyl)propan-2-yl]hexanamide
CID 59582141
benzyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
CID 139764089
(3S)-3-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoylamino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 71500402

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[7-(diaminomethylideneamino)heptanoylamino]-4-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[7-(diaminomethylideneamino)heptanoylamino]-4-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid (CID 70060552) is (3S)-3-[7-(diaminomethylideneamino)heptanoylamino]-4-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[7-(diaminomethylideneamino)heptanoylamino]-4-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[7-(diaminomethylideneamino)heptanoylamino]-4-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid is COc1ccc(CC(=O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCCN=C(N)N)cc1.
What is the InChIKey of (3S)-3-[7-(diaminomethylideneamino)heptanoylamino]-4-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid?
The InChIKey is JZNMCXHLQQQBJH-INIZCTEOSA-N. The full InChI is InChI=1S/C21H31N5O6/c1-32-15-9-7-14(8-10-15)12-18(28)26-20(31)16(13-19(29)30)25-17(27)6-4-2-3-5-11-24-21(22)23/h7-10,16H,2-6,11-13H2,1H3,(H,25,27)(H,29,30)(H4,22,23,24)(H,26,28,31)/t16-/m0/s1.
What are the key properties of (3S)-3-[7-(diaminomethylideneamino)heptanoylamino]-4-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid?
(3S)-3-[7-(diaminomethylideneamino)heptanoylamino]-4-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid has a molecular weight of 449.51 g/mol, XLogP of 0.06, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[7-(diaminomethylideneamino)heptanoylamino]-4-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 70060552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).