(2S)-N-[(1S)-4-(diaminomethylideneamino)-1-formamidobutyl]-2-[(5Z)-5-[[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanamide

C27H33N7O6S — CID 58148657

IUPAC(2S)-N-[(1S)-4-(diaminomethylideneamino)-1-formamidobutyl]-2-[(5Z)-5-[[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanamide
SMILESCOc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)NC=O)C2=O)cc(CO)c1O
InChIInChI=1S/C27H33N7O6S/c1-16(24(38)33-22(31-15-36)9-6-10-30-26(28)29)34-25(39)21(41-27(34)32-19-7-4-3-5-8-19)13-17-11-18(14-35)23(37)20(12-17)40-2/h3-5,7-8,11-13,15-16,22,35,37H,6,9-10,14H2,1-2H3,(H,31,36)(H,33,38)(H4,28,29,30)/b21-13-,32-27-/t16-,22-/m0/s1
InChIKeyDGUDLYPVUVZJAV-YKRJWHJVSA-N
MW583.67 g/mol
LogP1.13
Rot. Bonds13

About (2S)-N-[(1S)-4-(diaminomethylideneamino)-1-formamidobutyl]-2-[(5Z)-5-[[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanamide

(2S)-N-[(1S)-4-(diaminomethylideneamino)-1-formamidobutyl]-2-[(5Z)-5-[[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanamide (PubChem CID 58148657) has the molecular formula C27H33N7O6S and a molecular weight of 583.67 g/mol. Its IUPAC name is (2S)-N-[(1S)-4-(diaminomethylideneamino)-1-formamidobutyl]-2-[(5Z)-5-[[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-4-(diaminomethylideneamino)-1-formamidobutyl]-2-[(5Z)-5-[[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanamide
PubChem CID58148657
Molecular FormulaC27H33N7O6S
Molecular Weight583.67 g/mol
Exact Mass583.22
IUPAC Name(2S)-N-[(1S)-4-(diaminomethylideneamino)-1-formamidobutyl]-2-[(5Z)-5-[[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanamide
SMILESCOc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)NC=O)C2=O)cc(CO)c1O
InChIInChI=1S/C27H33N7O6S/c1-16(24(38)33-22(31-15-36)9-6-10-30-26(28)29)34-25(39)21(41-27(34)32-19-7-4-3-5-8-19)13-17-11-18(14-35)23(37)20(12-17)40-2/h3-5,7-8,11-13,15-16,22,35,37H,6,9-10,14H2,1-2H3,(H,31,36)(H,33,38)(H4,28,29,30)/b21-13-,32-27-/t16-,22-/m0/s1
InChIKeyDGUDLYPVUVZJAV-YKRJWHJVSA-N
XLogP1.13
TPSA204.96 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.67
LogP ≤ 51.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-4-(diaminomethylideneamino)-1-formamidobutyl]-2-[(5Z)-5-[[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanamide?
The IUPAC name of (2S)-N-[(1S)-4-(diaminomethylideneamino)-1-formamidobutyl]-2-[(5Z)-5-[[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanamide (CID 58148657) is (2S)-N-[(1S)-4-(diaminomethylideneamino)-1-formamidobutyl]-2-[(5Z)-5-[[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanamide.
What is the SMILES notation for (2S)-N-[(1S)-4-(diaminomethylideneamino)-1-formamidobutyl]-2-[(5Z)-5-[[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanamide?
The canonical SMILES for (2S)-N-[(1S)-4-(diaminomethylideneamino)-1-formamidobutyl]-2-[(5Z)-5-[[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanamide is COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)NC=O)C2=O)cc(CO)c1O.
What is the InChIKey of (2S)-N-[(1S)-4-(diaminomethylideneamino)-1-formamidobutyl]-2-[(5Z)-5-[[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanamide?
The InChIKey is DGUDLYPVUVZJAV-YKRJWHJVSA-N. The full InChI is InChI=1S/C27H33N7O6S/c1-16(24(38)33-22(31-15-36)9-6-10-30-26(28)29)34-25(39)21(41-27(34)32-19-7-4-3-5-8-19)13-17-11-18(14-35)23(37)20(12-17)40-2/h3-5,7-8,11-13,15-16,22,35,37H,6,9-10,14H2,1-2H3,(H,31,36)(H,33,38)(H4,28,29,30)/b21-13-,32-27-/t16-,22-/m0/s1.
What are the key properties of (2S)-N-[(1S)-4-(diaminomethylideneamino)-1-formamidobutyl]-2-[(5Z)-5-[[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanamide?
(2S)-N-[(1S)-4-(diaminomethylideneamino)-1-formamidobutyl]-2-[(5Z)-5-[[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 583.67 g/mol, XLogP of 1.13, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-4-(diaminomethylideneamino)-1-formamidobutyl]-2-[(5Z)-5-[[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 58148657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).