N-[3-[(2S)-3-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]sulfinamoylphenyl]azetidine-3-carboxamide

C30H41N7O5S — CID 130388660

IUPACN-[3-[(2S)-3-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]sulfinamoylphenyl]azetidine-3-carboxamide
SMILESCNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(/C(N)=N\O)c2)NS(=O)c2cccc(NC(=O)C3CNC3)c2)CC1
InChIInChI=1S/C30H41N7O5S/c1-32-27(38)10-3-5-20-11-13-37(14-12-20)30(40)26(16-21-6-2-7-22(15-21)28(31)35-41)36-43(42)25-9-4-8-24(17-25)34-29(39)23-18-33-19-23/h2,4,6-9,15,17,20,23,26,33,36,41H,3,5,10-14,16,18-19H2,1H3,(H2,31,35)(H,32,38)(H,34,39)/t26-,43?/m0/s1
InChIKeyINCQDYQLYWFEHY-HUHQPXEGSA-N
MW611.77 g/mol
LogP1.32
Rot. Bonds13

About N-[3-[(2S)-3-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]sulfinamoylphenyl]azetidine-3-carboxamide

N-[3-[(2S)-3-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]sulfinamoylphenyl]azetidine-3-carboxamide (PubChem CID 130388660) has the molecular formula C30H41N7O5S and a molecular weight of 611.77 g/mol. Its IUPAC name is N-[3-[(2S)-3-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]sulfinamoylphenyl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(2S)-3-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]sulfinamoylphenyl]azetidine-3-carboxamide
PubChem CID130388660
Molecular FormulaC30H41N7O5S
Molecular Weight611.77 g/mol
Exact Mass611.29
IUPAC NameN-[3-[(2S)-3-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]sulfinamoylphenyl]azetidine-3-carboxamide
SMILESCNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(/C(N)=N\O)c2)NS(=O)c2cccc(NC(=O)C3CNC3)c2)CC1
InChIInChI=1S/C30H41N7O5S/c1-32-27(38)10-3-5-20-11-13-37(14-12-20)30(40)26(16-21-6-2-7-22(15-21)28(31)35-41)36-43(42)25-9-4-8-24(17-25)34-29(39)23-18-33-19-23/h2,4,6-9,15,17,20,23,26,33,36,41H,3,5,10-14,16,18-19H2,1H3,(H2,31,35)(H,32,38)(H,34,39)/t26-,43?/m0/s1
InChIKeyINCQDYQLYWFEHY-HUHQPXEGSA-N
XLogP1.32
TPSA178.25 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.77
LogP ≤ 51.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[(2S)-3-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]sulfanylphenyl]azetidine-3-carboxamide
CID 130388662
N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]sulfanylphenyl]azetidine-3-carboxamide
CID 130388665
4-[1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfinylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]butanoic acid
CID 130388897
methyl 4-[1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfinylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]butanoate
CID 130388890
4-[1-[(2S)-2-[[3-(4-tert-butylphenyl)phenyl]sulfanylamino]-3-[3-[(E)-N'-methoxycarbamimidoyl]phenyl]propanoyl]piperidin-4-yl]-N-methylbutanamide
CID 130388789
3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[[3-(4-propan-2-yloxyphenyl)phenyl]sulfinylamino]propyl]benzenecarboximidamide
CID 130388652
4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(2-oxopiperazin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]-N-methylbutanamide
CID 25031452
4-[1-[(2S)-2-[[3-(6-amino-2,3,4,5-tetrahydropyridin-3-yl)phenyl]sulfanylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]-N-methylbutanamide
CID 130388808
4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]-N-methylbutanamide;sulfane
CID 72837060
N-[3-(3-hydroxypropyl)phenyl]azetidine-3-carboxamide
CID 113397733
4-[1-[2-amino-3-(3-chlorophenyl)propanoyl]piperidin-4-yl]-N-hydroxybutanamide
CID 87748465
3-amino-N-[4-[[(2S)-1-[4-(2-aminoethyl)piperidin-1-yl]-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide
CID 11656797

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-3-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]sulfinamoylphenyl]azetidine-3-carboxamide?
The IUPAC name of N-[3-[(2S)-3-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]sulfinamoylphenyl]azetidine-3-carboxamide (CID 130388660) is N-[3-[(2S)-3-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]sulfinamoylphenyl]azetidine-3-carboxamide.
What is the SMILES notation for N-[3-[(2S)-3-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]sulfinamoylphenyl]azetidine-3-carboxamide?
The canonical SMILES for N-[3-[(2S)-3-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]sulfinamoylphenyl]azetidine-3-carboxamide is CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(/C(N)=N\O)c2)NS(=O)c2cccc(NC(=O)C3CNC3)c2)CC1.
What is the InChIKey of N-[3-[(2S)-3-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]sulfinamoylphenyl]azetidine-3-carboxamide?
The InChIKey is INCQDYQLYWFEHY-HUHQPXEGSA-N. The full InChI is InChI=1S/C30H41N7O5S/c1-32-27(38)10-3-5-20-11-13-37(14-12-20)30(40)26(16-21-6-2-7-22(15-21)28(31)35-41)36-43(42)25-9-4-8-24(17-25)34-29(39)23-18-33-19-23/h2,4,6-9,15,17,20,23,26,33,36,41H,3,5,10-14,16,18-19H2,1H3,(H2,31,35)(H,32,38)(H,34,39)/t26-,43?/m0/s1.
What are the key properties of N-[3-[(2S)-3-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]sulfinamoylphenyl]azetidine-3-carboxamide?
N-[3-[(2S)-3-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]sulfinamoylphenyl]azetidine-3-carboxamide has a molecular weight of 611.77 g/mol, XLogP of 1.32, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S)-3-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]sulfinamoylphenyl]azetidine-3-carboxamide is sourced from PubChem (CID 130388660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).