(3S)-3-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid

C16H23N7O5S — CID 54366435

IUPAC(3S)-3-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid
SMILESNC(N)=Nc1nc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2CCCCC2)cs1
InChIInChI=1S/C16H23N7O5S/c17-15(18)22-16-21-10(8-29-16)13(27)19-7-11(24)20-9(6-12(25)26)14(28)23-4-2-1-3-5-23/h8-9H,1-7H2,(H,19,27)(H,20,24)(H,25,26)(H4,17,18,21,22)/t9-/m0/s1
InChIKeyUQCSWNHONVCMJW-VIFPVBQESA-N
MW425.47 g/mol
LogP-1.25
Rot. Bonds8

About (3S)-3-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid

(3S)-3-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid (PubChem CID 54366435) has the molecular formula C16H23N7O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is (3S)-3-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid
PubChem CID54366435
Molecular FormulaC16H23N7O5S
Molecular Weight425.47 g/mol
Exact Mass425.15
IUPAC Name(3S)-3-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid
SMILESNC(N)=Nc1nc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2CCCCC2)cs1
InChIInChI=1S/C16H23N7O5S/c17-15(18)22-16-21-10(8-29-16)13(27)19-7-11(24)20-9(6-12(25)26)14(28)23-4-2-1-3-5-23/h8-9H,1-7H2,(H,19,27)(H,20,24)(H,25,26)(H4,17,18,21,22)/t9-/m0/s1
InChIKeyUQCSWNHONVCMJW-VIFPVBQESA-N
XLogP-1.25
TPSA193.10 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 5-1.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 (3S)-3-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid?
The IUPAC name of (3S)-3-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid (CID 54366435) is (3S)-3-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid.
What is the SMILES notation for (3S)-3-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid?
The canonical SMILES for (3S)-3-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid is NC(N)=Nc1nc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2CCCCC2)cs1.
What is the InChIKey of (3S)-3-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid?
The InChIKey is UQCSWNHONVCMJW-VIFPVBQESA-N. The full InChI is InChI=1S/C16H23N7O5S/c17-15(18)22-16-21-10(8-29-16)13(27)19-7-11(24)20-9(6-12(25)26)14(28)23-4-2-1-3-5-23/h8-9H,1-7H2,(H,19,27)(H,20,24)(H,25,26)(H4,17,18,21,22)/t9-/m0/s1.
What are the key properties of (3S)-3-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid?
(3S)-3-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid has a molecular weight of 425.47 g/mol, XLogP of -1.25, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[[2-(diaminomethylideneamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid is sourced from PubChem (CID 54366435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).