N-(4-methylphenyl)sulfonyl-3-[(1S,7R,10S,16E,21R)-3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl]propanamide

C29H39N5O9S3 — CID 46245463

IUPACN-(4-methylphenyl)sulfonyl-3-[(1S,7R,10S,16E,21R)-3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl]propanamide
SMILESCc1ccc(S(=O)(=O)NC(=O)CC[C@H]2NC(=O)C[C@H]3/C=C/CCSSC[C@@H](NC2=O)C(=O)N[C@H](C(C)C)C(=O)NCC(=O)O3)cc1
InChIInChI=1S/C29H39N5O9S3/c1-17(2)26-29(40)30-15-25(37)43-19-6-4-5-13-44-45-16-22(28(39)33-26)32-27(38)21(31-24(36)14-19)11-12-23(35)34-46(41,42)20-9-7-18(3)8-10-20/h4,6-10,17,19,21-22,26H,5,11-16H2,1-3H3,(H,30,40)(H,31,36)(H,32,38)(H,33,39)(H,34,35)/b6-4+/t19-,21-,22-,26-/m1/s1
InChIKeyKJKMZPMENLVMHS-QDLYDFRPSA-N
MW697.86 g/mol
LogP0.46
Rot. Bonds6

About N-(4-methylphenyl)sulfonyl-3-[(1S,7R,10S,16E,21R)-3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl]propanamide

N-(4-methylphenyl)sulfonyl-3-[(1S,7R,10S,16E,21R)-3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl]propanamide (PubChem CID 46245463) has the molecular formula C29H39N5O9S3 and a molecular weight of 697.86 g/mol. Its IUPAC name is N-(4-methylphenyl)sulfonyl-3-[(1S,7R,10S,16E,21R)-3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl]propanamide.

Molecular Properties

Compound NameN-(4-methylphenyl)sulfonyl-3-[(1S,7R,10S,16E,21R)-3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl]propanamide
PubChem CID46245463
Molecular FormulaC29H39N5O9S3
Molecular Weight697.86 g/mol
Exact Mass697.19
IUPAC NameN-(4-methylphenyl)sulfonyl-3-[(1S,7R,10S,16E,21R)-3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl]propanamide
SMILESCc1ccc(S(=O)(=O)NC(=O)CC[C@H]2NC(=O)C[C@H]3/C=C/CCSSC[C@@H](NC2=O)C(=O)N[C@H](C(C)C)C(=O)NCC(=O)O3)cc1
InChIInChI=1S/C29H39N5O9S3/c1-17(2)26-29(40)30-15-25(37)43-19-6-4-5-13-44-45-16-22(28(39)33-26)32-27(38)21(31-24(36)14-19)11-12-23(35)34-46(41,42)20-9-7-18(3)8-10-20/h4,6-10,17,19,21-22,26H,5,11-16H2,1-3H3,(H,30,40)(H,31,36)(H,32,38)(H,33,39)(H,34,35)/b6-4+/t19-,21-,22-,26-/m1/s1
InChIKeyKJKMZPMENLVMHS-QDLYDFRPSA-N
XLogP0.46
TPSA205.94 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.86
LogP ≤ 50.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-(4-methylphenyl)sulfonyl-3-[(1S,7R,10S,16E,21R)-3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl]propanamide with MolForge

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Related Compounds

(1S,7R,10S,16E,21R)-7-benzyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
CID 71542605
(1S,7S,10S,16E,21R)-7-benzyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
CID 71542604
Ac-Ala-Lys(Tos)-Ala-OMe
CID 52947635
N-[(3S,7Z,9R,10R,15Z,17R,18R)-9-methoxy-3,10,17-trimethyl-2,5,13-trioxo-1,12-dioxa-4-azacyclononadeca-7,15-dien-18-yl]-4-methylbenzenesulfonamide
CID 16758255
N-[(3S,9R,10R,17R,18S)-9-methoxy-3,10,17-trimethyl-2,5,13-trioxo-1,12-dioxa-4-azacyclononadeca-7,15-dien-18-yl]-4-methylbenzenesulfonamide
CID 6636518
[(E)-but-2-enyl] 2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]acetate
CID 100936967
p-Toluene-sulfonyl-l-isoleucyl-glycine ethyl ester
CID 129662151
Tos-DL-Val-Pro-Leu-Gly-Oallyl
CID 146168877
Tos-Val-Pro-Leu-Gly-Oallyl
CID 11114537
[(E)-but-2-enyl] 2-[3-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]propanoylamino]acetate
CID 100936971
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 11250805
(E)-(1S,7R,10S,21R)-21-benzyl-7-isopropyl-2-oxa-12,13-dithia-5,8,20,23-tetraaza-bicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentaone
CID 12001304

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)sulfonyl-3-[(1S,7R,10S,16E,21R)-3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl]propanamide?
The IUPAC name of N-(4-methylphenyl)sulfonyl-3-[(1S,7R,10S,16E,21R)-3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl]propanamide (CID 46245463) is N-(4-methylphenyl)sulfonyl-3-[(1S,7R,10S,16E,21R)-3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl]propanamide.
What is the SMILES notation for N-(4-methylphenyl)sulfonyl-3-[(1S,7R,10S,16E,21R)-3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl]propanamide?
The canonical SMILES for N-(4-methylphenyl)sulfonyl-3-[(1S,7R,10S,16E,21R)-3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl]propanamide is Cc1ccc(S(=O)(=O)NC(=O)CC[C@H]2NC(=O)C[C@H]3/C=C/CCSSC[C@@H](NC2=O)C(=O)N[C@H](C(C)C)C(=O)NCC(=O)O3)cc1.
What is the InChIKey of N-(4-methylphenyl)sulfonyl-3-[(1S,7R,10S,16E,21R)-3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl]propanamide?
The InChIKey is KJKMZPMENLVMHS-QDLYDFRPSA-N. The full InChI is InChI=1S/C29H39N5O9S3/c1-17(2)26-29(40)30-15-25(37)43-19-6-4-5-13-44-45-16-22(28(39)33-26)32-27(38)21(31-24(36)14-19)11-12-23(35)34-46(41,42)20-9-7-18(3)8-10-20/h4,6-10,17,19,21-22,26H,5,11-16H2,1-3H3,(H,30,40)(H,31,36)(H,32,38)(H,33,39)(H,34,35)/b6-4+/t19-,21-,22-,26-/m1/s1.
What are the key properties of N-(4-methylphenyl)sulfonyl-3-[(1S,7R,10S,16E,21R)-3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl]propanamide?
N-(4-methylphenyl)sulfonyl-3-[(1S,7R,10S,16E,21R)-3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl]propanamide has a molecular weight of 697.86 g/mol, XLogP of 0.46, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)sulfonyl-3-[(1S,7R,10S,16E,21R)-3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl]propanamide is sourced from PubChem (CID 46245463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).