[2-[2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate

C21H29N7O6S2 — CID 76698671

IUPAC[2-[2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate
SMILESCC(=O)NC(CSC(=O)c1ccccc1OC(=O)C(CS)NC(C)=O)C(=O)/N=C(\N)N=C(N)N(C)C
InChIInChI=1S/C21H29N7O6S2/c1-11(29)24-14(9-35)18(32)34-16-8-6-5-7-13(16)19(33)36-10-15(25-12(2)30)17(31)26-20(22)27-21(23)28(3)4/h5-8,14-15,35H,9-10H2,1-4H3,(H,24,29)(H,25,30)(H4,22,23,26,27,31)
InChIKeyGFXHMAFHINUHFO-UHFFFAOYSA-N
MW539.64 g/mol
LogP-0.88
Rot. Bonds9

About [2-[2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate

[2-[2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate (PubChem CID 76698671) has the molecular formula C21H29N7O6S2 and a molecular weight of 539.64 g/mol. Its IUPAC name is [2-[2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate.

Molecular Properties

Compound Name[2-[2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate
PubChem CID76698671
Molecular FormulaC21H29N7O6S2
Molecular Weight539.64 g/mol
Exact Mass539.16
IUPAC Name[2-[2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate
SMILESCC(=O)NC(CSC(=O)c1ccccc1OC(=O)C(CS)NC(C)=O)C(=O)/N=C(\N)N=C(N)N(C)C
InChIInChI=1S/C21H29N7O6S2/c1-11(29)24-14(9-35)18(32)34-16-8-6-5-7-13(16)19(33)36-10-15(25-12(2)30)17(31)26-20(22)27-21(23)28(3)4/h5-8,14-15,35H,9-10H2,1-4H3,(H,24,29)(H,25,30)(H4,22,23,26,27,31)
InChIKeyGFXHMAFHINUHFO-UHFFFAOYSA-N
XLogP-0.88
TPSA198.64 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.64
LogP ≤ 5-0.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2R)-2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonyloxybenzoate
CID 59487589
[2-(2-acetamido-3-oxobutyl)sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate
CID 89132946
[2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-[2-[[(Z)-but-2-en-2-yl]amino]-3-sulfanylpropanoyl]oxybenzoate
CID 89132948
methyl 2-[(2R)-2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate
CID 90932403
[2-(2-acetamido-3-amino-3-oxopropyl)sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate;[2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate
CID 161192815
S-[2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate
CID 59487684
2-acetamido-3-(2-methoxybenzoyl)sulfanylpropanoic acid
CID 123843882
2-[(2S)-2-acetamido-3-acetylsulfanylpropanoyl]oxybenzoic acid
CID 89023107
2-acetamido-3-[2-acetamido-3-[2-(2-hydroxybenzoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid
CID 143893134
[2-[2-(2-carbamoyl-4-oxopentyl)sulfanylcarbonyl-4-oxopentyl]sulfanylcarbonylphenyl] 4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoate
CID 157124308
[2-[2-acetamido-3-[[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl]sulfanylcarbonyl-4-[2,4-bis(trifluoromethyl)phenyl]phenyl] 2-acetamido-3-sulfanylpropanoate
CID 152775575
(2-acetylphenyl) (2-acetamido-3-oxobutyl)sulfanylformate
CID 91046266

Frequently Asked Questions

What is the IUPAC name of [2-[2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate?
The IUPAC name of [2-[2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate (CID 76698671) is [2-[2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate.
What is the SMILES notation for [2-[2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate?
The canonical SMILES for [2-[2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate is CC(=O)NC(CSC(=O)c1ccccc1OC(=O)C(CS)NC(C)=O)C(=O)/N=C(\N)N=C(N)N(C)C.
What is the InChIKey of [2-[2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate?
The InChIKey is GFXHMAFHINUHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O6S2/c1-11(29)24-14(9-35)18(32)34-16-8-6-5-7-13(16)19(33)36-10-15(25-12(2)30)17(31)26-20(22)27-21(23)28(3)4/h5-8,14-15,35H,9-10H2,1-4H3,(H,24,29)(H,25,30)(H4,22,23,26,27,31).
What are the key properties of [2-[2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate?
[2-[2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate has a molecular weight of 539.64 g/mol, XLogP of -0.88, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate is sourced from PubChem (CID 76698671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).