(4-acetamidophenyl) [(2S)-2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylformate

C18H25N7O5S — CID 123951160

IUPAC(4-acetamidophenyl) [(2S)-2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylformate
SMILESCC(=O)Nc1ccc(OC(=O)SC[C@@H](NC(C)=O)C(=O)/N=C(\N)N=C(N)N(C)C)cc1
InChIInChI=1S/C18H25N7O5S/c1-10(26)21-12-5-7-13(8-6-12)30-18(29)31-9-14(22-11(2)27)15(28)23-16(19)24-17(20)25(3)4/h5-8,14H,9H2,1-4H3,(H,21,26)(H,22,27)(H4,19,20,23,24,28)/t14-/m1/s1
InChIKeyOOPMDWMUJZQXGE-CQSZACIVSA-N
MW451.51 g/mol
LogP0.10
Rot. Bonds6

About (4-acetamidophenyl) [(2S)-2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylformate

(4-acetamidophenyl) [(2S)-2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylformate (PubChem CID 123951160) has the molecular formula C18H25N7O5S and a molecular weight of 451.51 g/mol. Its IUPAC name is (4-acetamidophenyl) [(2S)-2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylformate.

Molecular Properties

Compound Name(4-acetamidophenyl) [(2S)-2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylformate
PubChem CID123951160
Molecular FormulaC18H25N7O5S
Molecular Weight451.51 g/mol
Exact Mass451.16
IUPAC Name(4-acetamidophenyl) [(2S)-2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylformate
SMILESCC(=O)Nc1ccc(OC(=O)SC[C@@H](NC(C)=O)C(=O)/N=C(\N)N=C(N)N(C)C)cc1
InChIInChI=1S/C18H25N7O5S/c1-10(26)21-12-5-7-13(8-6-12)30-18(29)31-9-14(22-11(2)27)15(28)23-16(19)24-17(20)25(3)4/h5-8,14H,9H2,1-4H3,(H,21,26)(H,22,27)(H4,19,20,23,24,28)/t14-/m1/s1
InChIKeyOOPMDWMUJZQXGE-CQSZACIVSA-N
XLogP0.10
TPSA181.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) [(2S)-2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylformate?
The IUPAC name of (4-acetamidophenyl) [(2S)-2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylformate (CID 123951160) is (4-acetamidophenyl) [(2S)-2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylformate.
What is the SMILES notation for (4-acetamidophenyl) [(2S)-2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylformate?
The canonical SMILES for (4-acetamidophenyl) [(2S)-2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylformate is CC(=O)Nc1ccc(OC(=O)SC[C@@H](NC(C)=O)C(=O)/N=C(\N)N=C(N)N(C)C)cc1.
What is the InChIKey of (4-acetamidophenyl) [(2S)-2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylformate?
The InChIKey is OOPMDWMUJZQXGE-CQSZACIVSA-N. The full InChI is InChI=1S/C18H25N7O5S/c1-10(26)21-12-5-7-13(8-6-12)30-18(29)31-9-14(22-11(2)27)15(28)23-16(19)24-17(20)25(3)4/h5-8,14H,9H2,1-4H3,(H,21,26)(H,22,27)(H4,19,20,23,24,28)/t14-/m1/s1.
What are the key properties of (4-acetamidophenyl) [(2S)-2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylformate?
(4-acetamidophenyl) [(2S)-2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylformate has a molecular weight of 451.51 g/mol, XLogP of 0.10, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) [(2S)-2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylformate is sourced from PubChem (CID 123951160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).