3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide

C29H42N8O4S — CID 11577968

IUPAC3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(C(C)(C)CC)cc2)C(=O)N2CCN(C(=O)CCN=C(N)N)CC2)c1
InChIInChI=1S/C29H42N8O4S/c1-4-29(2,3)22-8-10-23(11-9-22)42(40,41)35-24(19-20-6-5-7-21(18-20)26(30)31)27(39)37-16-14-36(15-17-37)25(38)12-13-34-28(32)33/h5-11,18,24,35H,4,12-17,19H2,1-3H3,(H3,30,31)(H4,32,33,34)/t24-/m0/s1
InChIKeyWVAPDSKWUGJHOT-DEOSSOPVSA-N
MW598.77 g/mol
LogP0.88
Rot. Bonds12

About 3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide

3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide (PubChem CID 11577968) has the molecular formula C29H42N8O4S and a molecular weight of 598.77 g/mol. Its IUPAC name is 3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide
PubChem CID11577968
Molecular FormulaC29H42N8O4S
Molecular Weight598.77 g/mol
Exact Mass598.30
IUPAC Name3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(C(C)(C)CC)cc2)C(=O)N2CCN(C(=O)CCN=C(N)N)CC2)c1
InChIInChI=1S/C29H42N8O4S/c1-4-29(2,3)22-8-10-23(11-9-22)42(40,41)35-24(19-20-6-5-7-21(18-20)26(30)31)27(39)37-16-14-36(15-17-37)25(38)12-13-34-28(32)33/h5-11,18,24,35H,4,12-17,19H2,1-3H3,(H3,30,31)(H4,32,33,34)/t24-/m0/s1
InChIKeyWVAPDSKWUGJHOT-DEOSSOPVSA-N
XLogP0.88
TPSA201.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.77
LogP ≤ 50.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide?
The IUPAC name of 3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide (CID 11577968) is 3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide.
What is the SMILES notation for 3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide?
The canonical SMILES for 3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(C(C)(C)CC)cc2)C(=O)N2CCN(C(=O)CCN=C(N)N)CC2)c1.
What is the InChIKey of 3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide?
The InChIKey is WVAPDSKWUGJHOT-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H42N8O4S/c1-4-29(2,3)22-8-10-23(11-9-22)42(40,41)35-24(19-20-6-5-7-21(18-20)26(30)31)27(39)37-16-14-36(15-17-37)25(38)12-13-34-28(32)33/h5-11,18,24,35H,4,12-17,19H2,1-3H3,(H3,30,31)(H4,32,33,34)/t24-/m0/s1.
What are the key properties of 3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide?
3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide has a molecular weight of 598.77 g/mol, XLogP of 0.88, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide is sourced from PubChem (CID 11577968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).