4-[1-[(2S)-2-[[3-(4-tert-butylphenyl)phenyl]sulfanylamino]-3-[3-[(E)-N'-methoxycarbamimidoyl]phenyl]propanoyl]piperidin-4-yl]-N-methylbutanamide

C37H49N5O3S — CID 130388789

IUPAC4-[1-[(2S)-2-[[3-(4-tert-butylphenyl)phenyl]sulfanylamino]-3-[3-[(E)-N'-methoxycarbamimidoyl]phenyl]propanoyl]piperidin-4-yl]-N-methylbutanamide
SMILESCNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(/C(N)=N\OC)c2)NSc2cccc(-c3ccc(C(C)(C)C)cc3)c2)CC1
InChIInChI=1S/C37H49N5O3S/c1-37(2,3)31-17-15-28(16-18-31)29-11-8-13-32(25-29)46-41-33(24-27-10-6-12-30(23-27)35(38)40-45-5)36(44)42-21-19-26(20-22-42)9-7-14-34(43)39-4/h6,8,10-13,15-18,23,25-26,33,41H,7,9,14,19-22,24H2,1-5H3,(H2,38,40)(H,39,43)/t33-/m0/s1
InChIKeyGDYDWWCZRJJHPX-XIFFEERXSA-N
MW643.90 g/mol
LogP6.28
Rot. Bonds13

About 4-[1-[(2S)-2-[[3-(4-tert-butylphenyl)phenyl]sulfanylamino]-3-[3-[(E)-N'-methoxycarbamimidoyl]phenyl]propanoyl]piperidin-4-yl]-N-methylbutanamide

4-[1-[(2S)-2-[[3-(4-tert-butylphenyl)phenyl]sulfanylamino]-3-[3-[(E)-N'-methoxycarbamimidoyl]phenyl]propanoyl]piperidin-4-yl]-N-methylbutanamide (PubChem CID 130388789) has the molecular formula C37H49N5O3S and a molecular weight of 643.90 g/mol. Its IUPAC name is 4-[1-[(2S)-2-[[3-(4-tert-butylphenyl)phenyl]sulfanylamino]-3-[3-[(E)-N'-methoxycarbamimidoyl]phenyl]propanoyl]piperidin-4-yl]-N-methylbutanamide.

Molecular Properties

Compound Name4-[1-[(2S)-2-[[3-(4-tert-butylphenyl)phenyl]sulfanylamino]-3-[3-[(E)-N'-methoxycarbamimidoyl]phenyl]propanoyl]piperidin-4-yl]-N-methylbutanamide
PubChem CID130388789
Molecular FormulaC37H49N5O3S
Molecular Weight643.90 g/mol
Exact Mass643.36
IUPAC Name4-[1-[(2S)-2-[[3-(4-tert-butylphenyl)phenyl]sulfanylamino]-3-[3-[(E)-N'-methoxycarbamimidoyl]phenyl]propanoyl]piperidin-4-yl]-N-methylbutanamide
SMILESCNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(/C(N)=N\OC)c2)NSc2cccc(-c3ccc(C(C)(C)C)cc3)c2)CC1
InChIInChI=1S/C37H49N5O3S/c1-37(2,3)31-17-15-28(16-18-31)29-11-8-13-32(25-29)46-41-33(24-27-10-6-12-30(23-27)35(38)40-45-5)36(44)42-21-19-26(20-22-42)9-7-14-34(43)39-4/h6,8,10-13,15-18,23,25-26,33,41H,7,9,14,19-22,24H2,1-5H3,(H2,38,40)(H,39,43)/t33-/m0/s1
InChIKeyGDYDWWCZRJJHPX-XIFFEERXSA-N
XLogP6.28
TPSA109.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.90
LogP ≤ 56.28
H-Bond Donors ≤ 53
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2S)-2-[[3-(4-tert-butylphenyl)phenyl]sulfanylamino]-3-[3-[(E)-N'-methoxycarbamimidoyl]phenyl]propanoyl]piperidin-4-yl]-N-methylbutanamide?
The IUPAC name of 4-[1-[(2S)-2-[[3-(4-tert-butylphenyl)phenyl]sulfanylamino]-3-[3-[(E)-N'-methoxycarbamimidoyl]phenyl]propanoyl]piperidin-4-yl]-N-methylbutanamide (CID 130388789) is 4-[1-[(2S)-2-[[3-(4-tert-butylphenyl)phenyl]sulfanylamino]-3-[3-[(E)-N'-methoxycarbamimidoyl]phenyl]propanoyl]piperidin-4-yl]-N-methylbutanamide.
What is the SMILES notation for 4-[1-[(2S)-2-[[3-(4-tert-butylphenyl)phenyl]sulfanylamino]-3-[3-[(E)-N'-methoxycarbamimidoyl]phenyl]propanoyl]piperidin-4-yl]-N-methylbutanamide?
The canonical SMILES for 4-[1-[(2S)-2-[[3-(4-tert-butylphenyl)phenyl]sulfanylamino]-3-[3-[(E)-N'-methoxycarbamimidoyl]phenyl]propanoyl]piperidin-4-yl]-N-methylbutanamide is CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(/C(N)=N\OC)c2)NSc2cccc(-c3ccc(C(C)(C)C)cc3)c2)CC1.
What is the InChIKey of 4-[1-[(2S)-2-[[3-(4-tert-butylphenyl)phenyl]sulfanylamino]-3-[3-[(E)-N'-methoxycarbamimidoyl]phenyl]propanoyl]piperidin-4-yl]-N-methylbutanamide?
The InChIKey is GDYDWWCZRJJHPX-XIFFEERXSA-N. The full InChI is InChI=1S/C37H49N5O3S/c1-37(2,3)31-17-15-28(16-18-31)29-11-8-13-32(25-29)46-41-33(24-27-10-6-12-30(23-27)35(38)40-45-5)36(44)42-21-19-26(20-22-42)9-7-14-34(43)39-4/h6,8,10-13,15-18,23,25-26,33,41H,7,9,14,19-22,24H2,1-5H3,(H2,38,40)(H,39,43)/t33-/m0/s1.
What are the key properties of 4-[1-[(2S)-2-[[3-(4-tert-butylphenyl)phenyl]sulfanylamino]-3-[3-[(E)-N'-methoxycarbamimidoyl]phenyl]propanoyl]piperidin-4-yl]-N-methylbutanamide?
4-[1-[(2S)-2-[[3-(4-tert-butylphenyl)phenyl]sulfanylamino]-3-[3-[(E)-N'-methoxycarbamimidoyl]phenyl]propanoyl]piperidin-4-yl]-N-methylbutanamide has a molecular weight of 643.90 g/mol, XLogP of 6.28, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2S)-2-[[3-(4-tert-butylphenyl)phenyl]sulfanylamino]-3-[3-[(E)-N'-methoxycarbamimidoyl]phenyl]propanoyl]piperidin-4-yl]-N-methylbutanamide is sourced from PubChem (CID 130388789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).