(2R)-N-[(2S)-1-anilino-7-[[7-[6-[[4-[hydroxy-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]methyl]cyclohexyl]methylamino]-6-oxohexyl]-6-oxo-1-oxa-7-azaspiro[2.4]heptan-4-yl]sulfanyl]-1-oxoheptan-2-yl]-5-methylidenepyrrolidine-2-carboxamide

C45H67N7O8S2 — CID 142439627

IUPAC(2R)-N-[(2S)-1-anilino-7-[[7-[6-[[4-[hydroxy-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]methyl]cyclohexyl]methylamino]-6-oxohexyl]-6-oxo-1-oxa-7-azaspiro[2.4]heptan-4-yl]sulfanyl]-1-oxoheptan-2-yl]-5-methylidenepyrrolidine-2-carboxamide
SMILESC=C1CC[C@H](C(=O)N[C@@H](CCCCCSC2CC(=O)N(CCCCCC(=O)NCC3CCC(C(O)NCCN4C(=O)CC(SC)C4=O)CC3)C23CO3)C(=O)Nc2ccccc2)N1
InChIInChI=1S/C45H67N7O8S2/c1-30-16-21-35(48-30)43(58)50-34(42(57)49-33-12-6-3-7-13-33)14-8-5-11-25-62-37-27-40(55)52(45(37)29-60-45)23-10-4-9-15-38(53)47-28-31-17-19-32(20-18-31)41(56)46-22-24-51-39(54)26-36(61-2)44(51)59/h3,6-7,12-13,31-32,34-37,41,46,48,56H,1,4-5,8-11,14-29H2,2H3,(H,47,53)(H,49,57)(H,50,58)/t31?,32?,34-,35+,36?,37?,41?,45?/m0/s1
InChIKeyPTTZEMANFYNLLW-ZTMXZIIASA-N
MW898.21 g/mol
LogP3.88
Rot. Bonds25

About (2R)-N-[(2S)-1-anilino-7-[[7-[6-[[4-[hydroxy-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]methyl]cyclohexyl]methylamino]-6-oxohexyl]-6-oxo-1-oxa-7-azaspiro[2.4]heptan-4-yl]sulfanyl]-1-oxoheptan-2-yl]-5-methylidenepyrrolidine-2-carboxamide

(2R)-N-[(2S)-1-anilino-7-[[7-[6-[[4-[hydroxy-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]methyl]cyclohexyl]methylamino]-6-oxohexyl]-6-oxo-1-oxa-7-azaspiro[2.4]heptan-4-yl]sulfanyl]-1-oxoheptan-2-yl]-5-methylidenepyrrolidine-2-carboxamide (PubChem CID 142439627) has the molecular formula C45H67N7O8S2 and a molecular weight of 898.21 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-anilino-7-[[7-[6-[[4-[hydroxy-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]methyl]cyclohexyl]methylamino]-6-oxohexyl]-6-oxo-1-oxa-7-azaspiro[2.4]heptan-4-yl]sulfanyl]-1-oxoheptan-2-yl]-5-methylidenepyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-anilino-7-[[7-[6-[[4-[hydroxy-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]methyl]cyclohexyl]methylamino]-6-oxohexyl]-6-oxo-1-oxa-7-azaspiro[2.4]heptan-4-yl]sulfanyl]-1-oxoheptan-2-yl]-5-methylidenepyrrolidine-2-carboxamide
PubChem CID142439627
Molecular FormulaC45H67N7O8S2
Molecular Weight898.21 g/mol
Exact Mass897.45
IUPAC Name(2R)-N-[(2S)-1-anilino-7-[[7-[6-[[4-[hydroxy-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]methyl]cyclohexyl]methylamino]-6-oxohexyl]-6-oxo-1-oxa-7-azaspiro[2.4]heptan-4-yl]sulfanyl]-1-oxoheptan-2-yl]-5-methylidenepyrrolidine-2-carboxamide
SMILESC=C1CC[C@H](C(=O)N[C@@H](CCCCCSC2CC(=O)N(CCCCCC(=O)NCC3CCC(C(O)NCCN4C(=O)CC(SC)C4=O)CC3)C23CO3)C(=O)Nc2ccccc2)N1
InChIInChI=1S/C45H67N7O8S2/c1-30-16-21-35(48-30)43(58)50-34(42(57)49-33-12-6-3-7-13-33)14-8-5-11-25-62-37-27-40(55)52(45(37)29-60-45)23-10-4-9-15-38(53)47-28-31-17-19-32(20-18-31)41(56)46-22-24-51-39(54)26-36(61-2)44(51)59/h3,6-7,12-13,31-32,34-37,41,46,48,56H,1,4-5,8-11,14-29H2,2H3,(H,47,53)(H,49,57)(H,50,58)/t31?,32?,34-,35+,36?,37?,41?,45?/m0/s1
InChIKeyPTTZEMANFYNLLW-ZTMXZIIASA-N
XLogP3.88
TPSA201.81 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.21
LogP ≤ 53.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2R)-N-[(2S)-1-anilino-7-[[7-[6-[[4-[hydroxy-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]methyl]cyclohexyl]methylamino]-6-oxohexyl]-6-oxo-1-oxa-7-azaspiro[2.4]heptan-4-yl]sulfanyl]-1-oxoheptan-2-yl]-5-methylidenepyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2R)-N-[(2S)-1-anilino-7-[1-[6-[[4-[hydroxy-(propan-2-ylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-methylidenepyrrolidine-2-carboxamide;ethane
CID 142439580
bis(N-[(2S)-1-anilino-7-[1-[6-[[4-(methylcarbamoyl)cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide);N-[(2S)-1-anilino-7-[1-[6-[[4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide;N'-[(2S)-1-[[(2S)-1-[4-[[(6S)-7-anilino-7-oxo-6-[(5-oxopyrrolidine-2-carbonyl)amino]heptyl]sulfanylmethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylheptanediamide
CID 160926179
S-[(6S)-7-anilino-6-[[(2R)-1-methyl-5-oxopyrrolidine-2-carbonyl]amino]-7-oxoheptyl] ethanethioate
CID 71538209
(2R)-N-[(2S)-1-anilino-7-ethoxycarbothioyloxy-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 140648063
(2S)-N'-hydroxy-2-[[(2S)-6-oxopiperidine-2-carbonyl]amino]-N-phenyloctanediamide
CID 72946640
[4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate
CID 176995726
6-[3-[(2R)-2-acetamido-3-(benzylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-phenylhexanamide
CID 146387487
(2,5-dioxopyrrolidin-1-yl) 4-[[6-[3-[4-[[(8-anilino-8-oxooctanoyl)amino]oxymethyl]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxylate
CID 135339887
N-[2-(methylamino)ethyl]-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 118491544
N-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide
CID 139318601
[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl formate
CID 159938128
[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl N-[6-(ethylamino)-9-hydroxy-7-oxononyl]carbamate
CID 118375032

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-anilino-7-[[7-[6-[[4-[hydroxy-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]methyl]cyclohexyl]methylamino]-6-oxohexyl]-6-oxo-1-oxa-7-azaspiro[2.4]heptan-4-yl]sulfanyl]-1-oxoheptan-2-yl]-5-methylidenepyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[(2S)-1-anilino-7-[[7-[6-[[4-[hydroxy-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]methyl]cyclohexyl]methylamino]-6-oxohexyl]-6-oxo-1-oxa-7-azaspiro[2.4]heptan-4-yl]sulfanyl]-1-oxoheptan-2-yl]-5-methylidenepyrrolidine-2-carboxamide (CID 142439627) is (2R)-N-[(2S)-1-anilino-7-[[7-[6-[[4-[hydroxy-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]methyl]cyclohexyl]methylamino]-6-oxohexyl]-6-oxo-1-oxa-7-azaspiro[2.4]heptan-4-yl]sulfanyl]-1-oxoheptan-2-yl]-5-methylidenepyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(2S)-1-anilino-7-[[7-[6-[[4-[hydroxy-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]methyl]cyclohexyl]methylamino]-6-oxohexyl]-6-oxo-1-oxa-7-azaspiro[2.4]heptan-4-yl]sulfanyl]-1-oxoheptan-2-yl]-5-methylidenepyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(2S)-1-anilino-7-[[7-[6-[[4-[hydroxy-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]methyl]cyclohexyl]methylamino]-6-oxohexyl]-6-oxo-1-oxa-7-azaspiro[2.4]heptan-4-yl]sulfanyl]-1-oxoheptan-2-yl]-5-methylidenepyrrolidine-2-carboxamide is C=C1CC[C@H](C(=O)N[C@@H](CCCCCSC2CC(=O)N(CCCCCC(=O)NCC3CCC(C(O)NCCN4C(=O)CC(SC)C4=O)CC3)C23CO3)C(=O)Nc2ccccc2)N1.
What is the InChIKey of (2R)-N-[(2S)-1-anilino-7-[[7-[6-[[4-[hydroxy-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]methyl]cyclohexyl]methylamino]-6-oxohexyl]-6-oxo-1-oxa-7-azaspiro[2.4]heptan-4-yl]sulfanyl]-1-oxoheptan-2-yl]-5-methylidenepyrrolidine-2-carboxamide?
The InChIKey is PTTZEMANFYNLLW-ZTMXZIIASA-N. The full InChI is InChI=1S/C45H67N7O8S2/c1-30-16-21-35(48-30)43(58)50-34(42(57)49-33-12-6-3-7-13-33)14-8-5-11-25-62-37-27-40(55)52(45(37)29-60-45)23-10-4-9-15-38(53)47-28-31-17-19-32(20-18-31)41(56)46-22-24-51-39(54)26-36(61-2)44(51)59/h3,6-7,12-13,31-32,34-37,41,46,48,56H,1,4-5,8-11,14-29H2,2H3,(H,47,53)(H,49,57)(H,50,58)/t31?,32?,34-,35+,36?,37?,41?,45?/m0/s1.
What are the key properties of (2R)-N-[(2S)-1-anilino-7-[[7-[6-[[4-[hydroxy-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]methyl]cyclohexyl]methylamino]-6-oxohexyl]-6-oxo-1-oxa-7-azaspiro[2.4]heptan-4-yl]sulfanyl]-1-oxoheptan-2-yl]-5-methylidenepyrrolidine-2-carboxamide?
(2R)-N-[(2S)-1-anilino-7-[[7-[6-[[4-[hydroxy-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]methyl]cyclohexyl]methylamino]-6-oxohexyl]-6-oxo-1-oxa-7-azaspiro[2.4]heptan-4-yl]sulfanyl]-1-oxoheptan-2-yl]-5-methylidenepyrrolidine-2-carboxamide has a molecular weight of 898.21 g/mol, XLogP of 3.88, 25 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-anilino-7-[[7-[6-[[4-[hydroxy-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]methyl]cyclohexyl]methylamino]-6-oxohexyl]-6-oxo-1-oxa-7-azaspiro[2.4]heptan-4-yl]sulfanyl]-1-oxoheptan-2-yl]-5-methylidenepyrrolidine-2-carboxamide is sourced from PubChem (CID 142439627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).