S-[(2S)-2-acetamido-3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (2R)-2-(3-benzoylphenyl)propanethioate

C25H30N6O4S — CID 140553682

IUPACS-[(2S)-2-acetamido-3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (2R)-2-(3-benzoylphenyl)propanethioate
SMILES[H]/N=C(/N=C(\N)NC(=O)[C@@H](CSC(=O)[C@H](C)c1cccc(C(=O)c2ccccc2)c1)NC(C)=O)N(C)C
InChIInChI=1S/C25H30N6O4S/c1-15(18-11-8-12-19(13-18)21(33)17-9-6-5-7-10-17)23(35)36-14-20(28-16(2)32)22(34)29-24(26)30-25(27)31(3)4/h5-13,15,20H,14H2,1-4H3,(H,28,32)(H4,26,27,29,30,34)/t15-,20-/m1/s1
InChIKeyNZTMKJBHXADOQX-FOIQADDNSA-N
MW510.62 g/mol
LogP1.71
Rot. Bonds8

About S-[(2S)-2-acetamido-3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (2R)-2-(3-benzoylphenyl)propanethioate

S-[(2S)-2-acetamido-3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (2R)-2-(3-benzoylphenyl)propanethioate (PubChem CID 140553682) has the molecular formula C25H30N6O4S and a molecular weight of 510.62 g/mol. Its IUPAC name is S-[(2S)-2-acetamido-3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (2R)-2-(3-benzoylphenyl)propanethioate.

Molecular Properties

Compound NameS-[(2S)-2-acetamido-3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (2R)-2-(3-benzoylphenyl)propanethioate
PubChem CID140553682
Molecular FormulaC25H30N6O4S
Molecular Weight510.62 g/mol
Exact Mass510.20
IUPAC NameS-[(2S)-2-acetamido-3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (2R)-2-(3-benzoylphenyl)propanethioate
SMILES[H]/N=C(/N=C(\N)NC(=O)[C@@H](CSC(=O)[C@H](C)c1cccc(C(=O)c2ccccc2)c1)NC(C)=O)N(C)C
InChIInChI=1S/C25H30N6O4S/c1-15(18-11-8-12-19(13-18)21(33)17-9-6-5-7-10-17)23(35)36-14-20(28-16(2)32)22(34)29-24(26)30-25(27)31(3)4/h5-13,15,20H,14H2,1-4H3,(H,28,32)(H4,26,27,29,30,34)/t15-,20-/m1/s1
InChIKeyNZTMKJBHXADOQX-FOIQADDNSA-N
XLogP1.71
TPSA157.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 51.71
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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Related Compounds

S-[(2S)-2-acetamido-3-[[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate
CID 173478127
methyl (2R)-2-acetamido-3-[2-(3-benzoylphenyl)propanoylsulfanyl]propanoate
CID 59487745
S-[2-acetamido-3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (Z,3Z)-3-[(4-methoxy-2-methylphenyl)methylidene]hex-4-enethioate
CID 144552881
3-(3-benzoylphenyl)butanimidamide;hydrochloride
CID 141113823
2-(3-benzoylphenyl)-N,N-dimethylpropanamide
CID 3042316
2-acetamidoacetic acid;S-methyl 2-(3-benzoylphenyl)propanethioate
CID 144553174
benzyl N-[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]carbamate
CID 173007580
(2S)-N-(4-acetamidophenyl)-2-(3-benzoylphenyl)propanamide
CID 1019404
ethyl 2-acetamido-3-[2-acetamido-3-[2-[3-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]phenyl]propanoylsulfanyl]propanoyl]sulfanylpropanoate
CID 91361183
1-aminoethylideneazanium;2-(3-benzoylphenyl)propanoate
CID 158675776
(2S)-2-(3-benzoylphenyl)(113C)propanoic acid
CID 10706176
(2R)-2-(3-benzoylphenyl)propanoic acid;2-(3-benzoylphenyl)propanoic acid
CID 159553712

Frequently Asked Questions

What is the IUPAC name of S-[(2S)-2-acetamido-3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (2R)-2-(3-benzoylphenyl)propanethioate?
The IUPAC name of S-[(2S)-2-acetamido-3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (2R)-2-(3-benzoylphenyl)propanethioate (CID 140553682) is S-[(2S)-2-acetamido-3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (2R)-2-(3-benzoylphenyl)propanethioate.
What is the SMILES notation for S-[(2S)-2-acetamido-3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (2R)-2-(3-benzoylphenyl)propanethioate?
The canonical SMILES for S-[(2S)-2-acetamido-3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (2R)-2-(3-benzoylphenyl)propanethioate is [H]/N=C(/N=C(\N)NC(=O)[C@@H](CSC(=O)[C@H](C)c1cccc(C(=O)c2ccccc2)c1)NC(C)=O)N(C)C.
What is the InChIKey of S-[(2S)-2-acetamido-3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (2R)-2-(3-benzoylphenyl)propanethioate?
The InChIKey is NZTMKJBHXADOQX-FOIQADDNSA-N. The full InChI is InChI=1S/C25H30N6O4S/c1-15(18-11-8-12-19(13-18)21(33)17-9-6-5-7-10-17)23(35)36-14-20(28-16(2)32)22(34)29-24(26)30-25(27)31(3)4/h5-13,15,20H,14H2,1-4H3,(H,28,32)(H4,26,27,29,30,34)/t15-,20-/m1/s1.
What are the key properties of S-[(2S)-2-acetamido-3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (2R)-2-(3-benzoylphenyl)propanethioate?
S-[(2S)-2-acetamido-3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (2R)-2-(3-benzoylphenyl)propanethioate has a molecular weight of 510.62 g/mol, XLogP of 1.71, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S)-2-acetamido-3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (2R)-2-(3-benzoylphenyl)propanethioate is sourced from PubChem (CID 140553682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).