1-tert-butyl-3-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(3-carbamimidoylphenyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]urea

C33H42N8O4S — CID 155804460

IUPAC1-tert-butyl-3-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(3-carbamimidoylphenyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]urea
SMILES[H]/N=C(\N)c1cccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(/C(N)=N\[H])c3)C(=O)N3CCC(NC(=O)NC(C)(C)C)CC3)c2)c1
InChIInChI=1S/C33H42N8O4S/c1-33(2,3)39-32(43)38-26-13-15-41(16-14-26)31(42)28(18-21-7-4-10-24(17-21)29(34)35)40-46(44,45)27-12-6-9-23(20-27)22-8-5-11-25(19-22)30(36)37/h4-12,17,19-20,26,28,40H,13-16,18H2,1-3H3,(H3,34,35)(H3,36,37)(H2,38,39,43)/t28-/m0/s1
InChIKeyJFMRSUSVFPNDAU-NDEPHWFRSA-N
MW646.82 g/mol
LogP2.90
Rot. Bonds10

About 1-tert-butyl-3-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(3-carbamimidoylphenyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]urea

1-tert-butyl-3-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(3-carbamimidoylphenyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]urea (PubChem CID 155804460) has the molecular formula C33H42N8O4S and a molecular weight of 646.82 g/mol. Its IUPAC name is 1-tert-butyl-3-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(3-carbamimidoylphenyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(3-carbamimidoylphenyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]urea
PubChem CID155804460
Molecular FormulaC33H42N8O4S
Molecular Weight646.82 g/mol
Exact Mass646.30
IUPAC Name1-tert-butyl-3-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(3-carbamimidoylphenyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]urea
SMILES[H]/N=C(\N)c1cccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(/C(N)=N\[H])c3)C(=O)N3CCC(NC(=O)NC(C)(C)C)CC3)c2)c1
InChIInChI=1S/C33H42N8O4S/c1-33(2,3)39-32(43)38-26-13-15-41(16-14-26)31(42)28(18-21-7-4-10-24(17-21)29(34)35)40-46(44,45)27-12-6-9-23(20-27)22-8-5-11-25(19-22)30(36)37/h4-12,17,19-20,26,28,40H,13-16,18H2,1-3H3,(H3,34,35)(H3,36,37)(H2,38,39,43)/t28-/m0/s1
InChIKeyJFMRSUSVFPNDAU-NDEPHWFRSA-N
XLogP2.90
TPSA207.35 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.82
LogP ≤ 52.90
H-Bond Donors ≤ 57
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 1-tert-butyl-3-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(3-carbamimidoylphenyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]urea?
The IUPAC name of 1-tert-butyl-3-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(3-carbamimidoylphenyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]urea (CID 155804460) is 1-tert-butyl-3-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(3-carbamimidoylphenyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(3-carbamimidoylphenyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(3-carbamimidoylphenyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]urea is [H]/N=C(\N)c1cccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(/C(N)=N\[H])c3)C(=O)N3CCC(NC(=O)NC(C)(C)C)CC3)c2)c1.
What is the InChIKey of 1-tert-butyl-3-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(3-carbamimidoylphenyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]urea?
The InChIKey is JFMRSUSVFPNDAU-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H42N8O4S/c1-33(2,3)39-32(43)38-26-13-15-41(16-14-26)31(42)28(18-21-7-4-10-24(17-21)29(34)35)40-46(44,45)27-12-6-9-23(20-27)22-8-5-11-25(19-22)30(36)37/h4-12,17,19-20,26,28,40H,13-16,18H2,1-3H3,(H3,34,35)(H3,36,37)(H2,38,39,43)/t28-/m0/s1.
What are the key properties of 1-tert-butyl-3-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(3-carbamimidoylphenyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]urea?
1-tert-butyl-3-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(3-carbamimidoylphenyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]urea has a molecular weight of 646.82 g/mol, XLogP of 2.90, 10 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(3-carbamimidoylphenyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]urea is sourced from PubChem (CID 155804460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).