N-[4-[[(2S)-3-(3-carbamimidoylphenyl)-1-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]phenyl]-3-(diaminomethylideneamino)propanamide

C28H41N11O4S — CID 11628768

IUPACN-[4-[[(2S)-3-(3-carbamimidoylphenyl)-1-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]phenyl]-3-(diaminomethylideneamino)propanamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(NC(=O)CCN=C(N)N)cc2)C(=O)N2CCC(CCN=C(N)N)CC2)c1
InChIInChI=1S/C28H41N11O4S/c29-25(30)20-3-1-2-19(16-20)17-23(26(41)39-14-10-18(11-15-39)8-12-35-27(31)32)38-44(42,43)22-6-4-21(5-7-22)37-24(40)9-13-36-28(33)34/h1-7,16,18,23,38H,8-15,17H2,(H3,29,30)(H,37,40)(H4,31,32,35)(H4,33,34,36)/t23-/m0/s1
InChIKeyISIVCLJSXCJXFI-QHCPKHFHSA-N
MW627.78 g/mol
LogP-0.64
Rot. Bonds14

About N-[4-[[(2S)-3-(3-carbamimidoylphenyl)-1-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]phenyl]-3-(diaminomethylideneamino)propanamide

N-[4-[[(2S)-3-(3-carbamimidoylphenyl)-1-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]phenyl]-3-(diaminomethylideneamino)propanamide (PubChem CID 11628768) has the molecular formula C28H41N11O4S and a molecular weight of 627.78 g/mol. Its IUPAC name is N-[4-[[(2S)-3-(3-carbamimidoylphenyl)-1-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]phenyl]-3-(diaminomethylideneamino)propanamide.

Molecular Properties

Compound NameN-[4-[[(2S)-3-(3-carbamimidoylphenyl)-1-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]phenyl]-3-(diaminomethylideneamino)propanamide
PubChem CID11628768
Molecular FormulaC28H41N11O4S
Molecular Weight627.78 g/mol
Exact Mass627.31
IUPAC NameN-[4-[[(2S)-3-(3-carbamimidoylphenyl)-1-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]phenyl]-3-(diaminomethylideneamino)propanamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(NC(=O)CCN=C(N)N)cc2)C(=O)N2CCC(CCN=C(N)N)CC2)c1
InChIInChI=1S/C28H41N11O4S/c29-25(30)20-3-1-2-19(16-20)17-23(26(41)39-14-10-18(11-15-39)8-12-35-27(31)32)38-44(42,43)22-6-4-21(5-7-22)37-24(40)9-13-36-28(33)34/h1-7,16,18,23,38H,8-15,17H2,(H3,29,30)(H,37,40)(H4,31,32,35)(H4,33,34,36)/t23-/m0/s1
InChIKeyISIVCLJSXCJXFI-QHCPKHFHSA-N
XLogP-0.64
TPSA274.25 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.78
LogP ≤ 5-0.64
H-Bond Donors ≤ 58
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 N-[4-[[(2S)-3-(3-carbamimidoylphenyl)-1-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]phenyl]-3-(diaminomethylideneamino)propanamide?
The IUPAC name of N-[4-[[(2S)-3-(3-carbamimidoylphenyl)-1-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]phenyl]-3-(diaminomethylideneamino)propanamide (CID 11628768) is N-[4-[[(2S)-3-(3-carbamimidoylphenyl)-1-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]phenyl]-3-(diaminomethylideneamino)propanamide.
What is the SMILES notation for N-[4-[[(2S)-3-(3-carbamimidoylphenyl)-1-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]phenyl]-3-(diaminomethylideneamino)propanamide?
The canonical SMILES for N-[4-[[(2S)-3-(3-carbamimidoylphenyl)-1-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]phenyl]-3-(diaminomethylideneamino)propanamide is [H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(NC(=O)CCN=C(N)N)cc2)C(=O)N2CCC(CCN=C(N)N)CC2)c1.
What is the InChIKey of N-[4-[[(2S)-3-(3-carbamimidoylphenyl)-1-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]phenyl]-3-(diaminomethylideneamino)propanamide?
The InChIKey is ISIVCLJSXCJXFI-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H41N11O4S/c29-25(30)20-3-1-2-19(16-20)17-23(26(41)39-14-10-18(11-15-39)8-12-35-27(31)32)38-44(42,43)22-6-4-21(5-7-22)37-24(40)9-13-36-28(33)34/h1-7,16,18,23,38H,8-15,17H2,(H3,29,30)(H,37,40)(H4,31,32,35)(H4,33,34,36)/t23-/m0/s1.
What are the key properties of N-[4-[[(2S)-3-(3-carbamimidoylphenyl)-1-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]phenyl]-3-(diaminomethylideneamino)propanamide?
N-[4-[[(2S)-3-(3-carbamimidoylphenyl)-1-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]phenyl]-3-(diaminomethylideneamino)propanamide has a molecular weight of 627.78 g/mol, XLogP of -0.64, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2S)-3-(3-carbamimidoylphenyl)-1-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]phenyl]-3-(diaminomethylideneamino)propanamide is sourced from PubChem (CID 11628768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).