benzyl (3R)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate;benzyl (3R)-3-[4-[(7-methyl-2-oxochromen-3-yl)methyl]piperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate

C67H81N7O12S — CID 160634281

IUPACbenzyl (3R)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate;benzyl (3R)-3-[4-[(7-methyl-2-oxochromen-3-yl)methyl]piperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate
SMILESC=CC(=O)NCCCC[C@H](CC(=O)OCc1ccccc1)C(=O)N1CCN(Cc2cc3ccc(C)cc3oc2=O)CC1.C=CC(=O)NCCCC[C@H](CC(=O)OCc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIInChI=1S/C34H42N4O6S.C33H39N3O6/c1-4-32(39)35-19-9-8-14-27(24-33(40)44-25-26-12-6-5-7-13-26)34(41)37-20-22-38(23-21-37)45(42,43)31-18-11-15-28-29(31)16-10-17-30(28)36(2)3;1-3-30(37)34-14-8-7-11-27(21-31(38)41-23-25-9-5-4-6-10-25)32(39)36-17-15-35(16-18-36)22-28-20-26-13-12-24(2)19-29(26)42-33(28)40/h4-7,10-13,15-18,27H,1,8-9,14,19-25H2,2-3H3,(H,35,39);3-6,9-10,12-13,19-20,27H,1,7-8,11,14-18,21-23H2,2H3,(H,34,37)/t2*27-/m11/s1
InChIKeyRIIJKVGLWCWQJE-JOTCDSHRSA-N
MW1208.49 g/mol
LogP7.93
Rot. Bonds27

About benzyl (3R)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate;benzyl (3R)-3-[4-[(7-methyl-2-oxochromen-3-yl)methyl]piperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate

benzyl (3R)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate;benzyl (3R)-3-[4-[(7-methyl-2-oxochromen-3-yl)methyl]piperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate (PubChem CID 160634281) has the molecular formula C67H81N7O12S and a molecular weight of 1208.49 g/mol. Its IUPAC name is benzyl (3R)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate;benzyl (3R)-3-[4-[(7-methyl-2-oxochromen-3-yl)methyl]piperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate.

Molecular Properties

Compound Namebenzyl (3R)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate;benzyl (3R)-3-[4-[(7-methyl-2-oxochromen-3-yl)methyl]piperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate
PubChem CID160634281
Molecular FormulaC67H81N7O12S
Molecular Weight1208.49 g/mol
Exact Mass1207.57
IUPAC Namebenzyl (3R)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate;benzyl (3R)-3-[4-[(7-methyl-2-oxochromen-3-yl)methyl]piperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate
SMILESC=CC(=O)NCCCC[C@H](CC(=O)OCc1ccccc1)C(=O)N1CCN(Cc2cc3ccc(C)cc3oc2=O)CC1.C=CC(=O)NCCCC[C@H](CC(=O)OCc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIInChI=1S/C34H42N4O6S.C33H39N3O6/c1-4-32(39)35-19-9-8-14-27(24-33(40)44-25-26-12-6-5-7-13-26)34(41)37-20-22-38(23-21-37)45(42,43)31-18-11-15-28-29(31)16-10-17-30(28)36(2)3;1-3-30(37)34-14-8-7-11-27(21-31(38)41-23-25-9-5-4-6-10-25)32(39)36-17-15-35(16-18-36)22-28-20-26-13-12-24(2)19-29(26)42-33(28)40/h4-7,10-13,15-18,27H,1,8-9,14,19-25H2,2-3H3,(H,35,39);3-6,9-10,12-13,19-20,27H,1,7-8,11,14-18,21-23H2,2H3,(H,34,37)/t2*27-/m11/s1
InChIKeyRIIJKVGLWCWQJE-JOTCDSHRSA-N
XLogP7.93
TPSA225.49 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001208.49
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl (3R)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate;benzyl (3R)-3-[4-[(7-methyl-2-oxochromen-3-yl)methyl]piperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate with MolForge

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Related Compounds

benzyl (3R)-3-[4-(naphthalene-2-carbonyl)piperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate
CID 159802119
benzyl N-[(2S)-1-[4-(benzenesulfonylmethyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 153299590
(2R)-2-[2-[(4-tert-butylphenyl)methoxy]-2-oxoethyl]-6-(prop-2-enoylamino)hexanoic acid
CID 160592192
benzyl N-[(2S)-1-oxo-1-piperidin-1-yl-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 71459380
5-[[4,7-bis[[5-(dimethylamino)naphthalen-1-yl]sulfonyl]-1,4,7-triazonan-1-yl]sulfonyl]-N,N-dimethylnaphthalen-1-amine
CID 15025915
benzyl N-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 78074666
benzyl N-[(2S)-1-(4,4-difluoropiperidin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 71459383
benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)hexan-2-yl]carbamate
CID 71459386
N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutyl]prop-2-enamide
CID 154870943
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 7661856
N,N-dimethyl-5-(4-nitrosopiperazin-1-yl)sulfonylnaphthalen-1-amine
CID 10383124
methyl 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]furan-2-carboxylate
CID 34684534

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate;benzyl (3R)-3-[4-[(7-methyl-2-oxochromen-3-yl)methyl]piperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate?
The IUPAC name of benzyl (3R)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate;benzyl (3R)-3-[4-[(7-methyl-2-oxochromen-3-yl)methyl]piperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate (CID 160634281) is benzyl (3R)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate;benzyl (3R)-3-[4-[(7-methyl-2-oxochromen-3-yl)methyl]piperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate.
What is the SMILES notation for benzyl (3R)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate;benzyl (3R)-3-[4-[(7-methyl-2-oxochromen-3-yl)methyl]piperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate?
The canonical SMILES for benzyl (3R)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate;benzyl (3R)-3-[4-[(7-methyl-2-oxochromen-3-yl)methyl]piperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate is C=CC(=O)NCCCC[C@H](CC(=O)OCc1ccccc1)C(=O)N1CCN(Cc2cc3ccc(C)cc3oc2=O)CC1.C=CC(=O)NCCCC[C@H](CC(=O)OCc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1.
What is the InChIKey of benzyl (3R)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate;benzyl (3R)-3-[4-[(7-methyl-2-oxochromen-3-yl)methyl]piperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate?
The InChIKey is RIIJKVGLWCWQJE-JOTCDSHRSA-N. The full InChI is InChI=1S/C34H42N4O6S.C33H39N3O6/c1-4-32(39)35-19-9-8-14-27(24-33(40)44-25-26-12-6-5-7-13-26)34(41)37-20-22-38(23-21-37)45(42,43)31-18-11-15-28-29(31)16-10-17-30(28)36(2)3;1-3-30(37)34-14-8-7-11-27(21-31(38)41-23-25-9-5-4-6-10-25)32(39)36-17-15-35(16-18-36)22-28-20-26-13-12-24(2)19-29(26)42-33(28)40/h4-7,10-13,15-18,27H,1,8-9,14,19-25H2,2-3H3,(H,35,39);3-6,9-10,12-13,19-20,27H,1,7-8,11,14-18,21-23H2,2H3,(H,34,37)/t2*27-/m11/s1.
What are the key properties of benzyl (3R)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate;benzyl (3R)-3-[4-[(7-methyl-2-oxochromen-3-yl)methyl]piperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate?
benzyl (3R)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate;benzyl (3R)-3-[4-[(7-methyl-2-oxochromen-3-yl)methyl]piperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate has a molecular weight of 1208.49 g/mol, XLogP of 7.93, 27 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate;benzyl (3R)-3-[4-[(7-methyl-2-oxochromen-3-yl)methyl]piperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate is sourced from PubChem (CID 160634281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).