4-[[[(1S)-1-carboxyethyl]-[(5Z,7Z)-3-[4-(diaminomethylideneamino)benzoyl]oxy-10-methyl-9,10-dihydrobenzo[8]annulene-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid

C31H30N4O7S — CID 90291227

IUPAC4-[[[(1S)-1-carboxyethyl]-[(5Z,7Z)-3-[4-(diaminomethylideneamino)benzoyl]oxy-10-methyl-9,10-dihydrobenzo[8]annulene-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCC1C/C=C(C(=O)N(Cc2csc(C(=O)O)c2)[C@@H](C)C(=O)O)\C=C/c2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc21
InChIInChI=1S/C31H30N4O7S/c1-17-3-4-20(27(36)35(18(2)28(37)38)15-19-13-26(29(39)40)43-16-19)5-6-22-14-24(11-12-25(17)22)42-30(41)21-7-9-23(10-8-21)34-31(32)33/h4-14,16-18H,3,15H2,1-2H3,(H,37,38)(H,39,40)(H4,32,33,34)/b6-5-,20-4+/t17?,18-/m0/s1
InChIKeyZDXGWXXDLRYRBY-FFWSXWAHSA-N
MW602.67 g/mol
LogP4.52
Rot. Bonds9

About 4-[[[(1S)-1-carboxyethyl]-[(5Z,7Z)-3-[4-(diaminomethylideneamino)benzoyl]oxy-10-methyl-9,10-dihydrobenzo[8]annulene-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid

4-[[[(1S)-1-carboxyethyl]-[(5Z,7Z)-3-[4-(diaminomethylideneamino)benzoyl]oxy-10-methyl-9,10-dihydrobenzo[8]annulene-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 90291227) has the molecular formula C31H30N4O7S and a molecular weight of 602.67 g/mol. Its IUPAC name is 4-[[[(1S)-1-carboxyethyl]-[(5Z,7Z)-3-[4-(diaminomethylideneamino)benzoyl]oxy-10-methyl-9,10-dihydrobenzo[8]annulene-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[[(1S)-1-carboxyethyl]-[(5Z,7Z)-3-[4-(diaminomethylideneamino)benzoyl]oxy-10-methyl-9,10-dihydrobenzo[8]annulene-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID90291227
Molecular FormulaC31H30N4O7S
Molecular Weight602.67 g/mol
Exact Mass602.18
IUPAC Name4-[[[(1S)-1-carboxyethyl]-[(5Z,7Z)-3-[4-(diaminomethylideneamino)benzoyl]oxy-10-methyl-9,10-dihydrobenzo[8]annulene-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCC1C/C=C(C(=O)N(Cc2csc(C(=O)O)c2)[C@@H](C)C(=O)O)\C=C/c2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc21
InChIInChI=1S/C31H30N4O7S/c1-17-3-4-20(27(36)35(18(2)28(37)38)15-19-13-26(29(39)40)43-16-19)5-6-22-14-24(11-12-25(17)22)42-30(41)21-7-9-23(10-8-21)34-31(32)33/h4-14,16-18H,3,15H2,1-2H3,(H,37,38)(H,39,40)(H4,32,33,34)/b6-5-,20-4+/t17?,18-/m0/s1
InChIKeyZDXGWXXDLRYRBY-FFWSXWAHSA-N
XLogP4.52
TPSA185.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.67
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4-[[[(1S)-1-carboxyethyl]-[(5Z,7Z)-3-[4-(diaminomethylideneamino)benzoyl]oxy-10-methyl-9,10-dihydrobenzo[8]annulene-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid with MolForge

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Related Compounds

CID 71516621
CID 71516621
CID 173660695
CID 173660695
CID 85469731
CID 85469731
CID 85469793
CID 85469793
CID 85469794
CID 85469794
CID 85469849
CID 85469849
CID 90291147
CID 90291147
CID 90291204
CID 90291204
CID 90291232
CID 90291232
CID 90291282
CID 90291282
CID 90431980
CID 90431980
CID 90431981
CID 90431981

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S)-1-carboxyethyl]-[(5Z,7Z)-3-[4-(diaminomethylideneamino)benzoyl]oxy-10-methyl-9,10-dihydrobenzo[8]annulene-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[[[(1S)-1-carboxyethyl]-[(5Z,7Z)-3-[4-(diaminomethylideneamino)benzoyl]oxy-10-methyl-9,10-dihydrobenzo[8]annulene-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid (CID 90291227) is 4-[[[(1S)-1-carboxyethyl]-[(5Z,7Z)-3-[4-(diaminomethylideneamino)benzoyl]oxy-10-methyl-9,10-dihydrobenzo[8]annulene-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[[(1S)-1-carboxyethyl]-[(5Z,7Z)-3-[4-(diaminomethylideneamino)benzoyl]oxy-10-methyl-9,10-dihydrobenzo[8]annulene-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[[[(1S)-1-carboxyethyl]-[(5Z,7Z)-3-[4-(diaminomethylideneamino)benzoyl]oxy-10-methyl-9,10-dihydrobenzo[8]annulene-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid is CC1C/C=C(C(=O)N(Cc2csc(C(=O)O)c2)[C@@H](C)C(=O)O)\C=C/c2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc21.
What is the InChIKey of 4-[[[(1S)-1-carboxyethyl]-[(5Z,7Z)-3-[4-(diaminomethylideneamino)benzoyl]oxy-10-methyl-9,10-dihydrobenzo[8]annulene-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is ZDXGWXXDLRYRBY-FFWSXWAHSA-N. The full InChI is InChI=1S/C31H30N4O7S/c1-17-3-4-20(27(36)35(18(2)28(37)38)15-19-13-26(29(39)40)43-16-19)5-6-22-14-24(11-12-25(17)22)42-30(41)21-7-9-23(10-8-21)34-31(32)33/h4-14,16-18H,3,15H2,1-2H3,(H,37,38)(H,39,40)(H4,32,33,34)/b6-5-,20-4+/t17?,18-/m0/s1.
What are the key properties of 4-[[[(1S)-1-carboxyethyl]-[(5Z,7Z)-3-[4-(diaminomethylideneamino)benzoyl]oxy-10-methyl-9,10-dihydrobenzo[8]annulene-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
4-[[[(1S)-1-carboxyethyl]-[(5Z,7Z)-3-[4-(diaminomethylideneamino)benzoyl]oxy-10-methyl-9,10-dihydrobenzo[8]annulene-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 602.67 g/mol, XLogP of 4.52, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S)-1-carboxyethyl]-[(5Z,7Z)-3-[4-(diaminomethylideneamino)benzoyl]oxy-10-methyl-9,10-dihydrobenzo[8]annulene-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 90291227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).