tert-butyl 4-[2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]sulfanylacetyl]piperazine-1-carboxylate

C33H38ClN7O5S — CID 11445329

IUPACtert-butyl 4-[2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]sulfanylacetyl]piperazine-1-carboxylate
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(SCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/C33H38ClN7O5S/c1-33(2,3)46-32(45)41-16-14-40(15-17-41)28(42)20-47-24-11-12-26(25(18-24)31(44)38-27-13-10-23(34)19-36-27)37-30(43)22-8-6-21(7-9-22)29(35)39(4)5/h6-13,18-19,35H,14-17,20H2,1-5H3,(H,37,43)(H,36,38,44)/b35-29-
InChIKeyUMLCYUBVXFSOET-MJPNWULPSA-N
MW680.23 g/mol
LogP5.30
Rot. Bonds8

About tert-butyl 4-[2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]sulfanylacetyl]piperazine-1-carboxylate

tert-butyl 4-[2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]sulfanylacetyl]piperazine-1-carboxylate (PubChem CID 11445329) has the molecular formula C33H38ClN7O5S and a molecular weight of 680.23 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]sulfanylacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]sulfanylacetyl]piperazine-1-carboxylate
PubChem CID11445329
Molecular FormulaC33H38ClN7O5S
Molecular Weight680.23 g/mol
Exact Mass679.23
IUPAC Nametert-butyl 4-[2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]sulfanylacetyl]piperazine-1-carboxylate
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(SCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/C33H38ClN7O5S/c1-33(2,3)46-32(45)41-16-14-40(15-17-41)28(42)20-47-24-11-12-26(25(18-24)31(44)38-27-13-10-23(34)19-36-27)37-30(43)22-8-6-21(7-9-22)29(35)39(4)5/h6-13,18-19,35H,14-17,20H2,1-5H3,(H,37,43)(H,36,38,44)/b35-29-
InChIKeyUMLCYUBVXFSOET-MJPNWULPSA-N
XLogP5.30
TPSA148.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.23
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloropyridin-2-yl)-2-[((4-((4-methylpiperazin-1-yl)methyl)chlorothiophen-2-yl)carbonyl)amino]-5-chlorobenzamide
CID 16731823
N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylsulfanylbenzamide
CID 44565740
N-(5-chloropyridin-2-yl)-2-(4-(imino(thiomorpholino)methyl)benzamido)benzamide
CID 9826433
N-(5-chloropyridin-2-yl)-2-(4-(imino(piperidin-1-yl)methyl)benzamido)benzamide
CID 10183134
N-(5-chloropyridin-2-yl)-2-(4-(imino(4-methylpiperazin-1-yl)methyl)benzamido)benzamide
CID 18727967
N-(5-chloropyridin-2-yl)-2-(4-(imino(piperazin-1-yl)methyl)benzamido)benzamide
CID 18728129
N-(5-chloropyridin-2-yl)-3-(4-(N,N-dimethylcarbamimidoyl)benzamido)thiophene-2-carboxamide
CID 18728144
N-{2-[(5-chloropyridin-2-yl)carbamoyl]phenyl}-4-[(1,1-dioxo-1,4-thiomorpholin-4-yl)carboximidoyl]benzamide
CID 20747503
N-(5-Chloro-pyridin-2-yl)-2-[4-(N,N-dimethyl-carbamimidoyl)-benzoylamino]-5-(4-dimethylcarbamoyl-phenylsulfanyl)-benzamide
CID 44419048
N-(5-chloro-pyridin-2-yl)-2-[4-(N,N-dimethyl-carbamimidoyl)-benzoylamino]-5-phenylsulfanyl-benzamide
CID 44419103
4-{3-(5-chloro-pyridin-2-ylcarbamoyl)-4-[4-(N,N-dimethyl-carbamimidoyl)-benzoylamino]-phenylsulfanyl}-benzoic acid methyl ester
CID 44419105
N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)-5-(methylsulfonyl)benzamide
CID 44565741

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]sulfanylacetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]sulfanylacetyl]piperazine-1-carboxylate (CID 11445329) is tert-butyl 4-[2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]sulfanylacetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]sulfanylacetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]sulfanylacetyl]piperazine-1-carboxylate is [H]/N=C(/c1ccc(C(=O)Nc2ccc(SCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.
What is the InChIKey of tert-butyl 4-[2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]sulfanylacetyl]piperazine-1-carboxylate?
The InChIKey is UMLCYUBVXFSOET-MJPNWULPSA-N. The full InChI is InChI=1S/C33H38ClN7O5S/c1-33(2,3)46-32(45)41-16-14-40(15-17-41)28(42)20-47-24-11-12-26(25(18-24)31(44)38-27-13-10-23(34)19-36-27)37-30(43)22-8-6-21(7-9-22)29(35)39(4)5/h6-13,18-19,35H,14-17,20H2,1-5H3,(H,37,43)(H,36,38,44)/b35-29-.
What are the key properties of tert-butyl 4-[2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]sulfanylacetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]sulfanylacetyl]piperazine-1-carboxylate has a molecular weight of 680.23 g/mol, XLogP of 5.30, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]sulfanylacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 11445329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).